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8052-16-2

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Basic Information
CAS No.: 8052-16-2
Name: Actinomycin C
Molecular Structure:
Molecular Structure of 8052-16-2 (Actinomycin C)
Formula: C63H88N12O16
Molecular Weight: 1260.62
Synonyms: Cactinomycin(8CI); 1H-Pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecine, cyclic peptidederiv.; 3H-Phenoxazine, actinomycin C deriv.; HBF 386; NSC 18268; NSC 87222;Sanamycin
Density: 1.41g/cm3
Melting Point: 252°
Boiling Point: 1388.3°Cat760mmHg
Flash Point: 793.4°C
Hazard Symbols: T+
Risk Codes: 46-61-26/27/28
Safety: Deadly poison by intravenous, parenteral, intraperitoneal, and possibly other routes. An experimental teratogen. Other experimental reproductive effects. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx. An antibiotic.
PSA: 359.98000
LogP: 2.76370
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Chemistry

Molecule structure of Actinomycin C (CAS NO.8052-16-2):

IUPAC Name: 2-Amino-1-N-[(3S,6S,7R,10S,16S)-3-[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-9-N-[(3S,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide 
Molecular Weight: 1269.44362 g/mol
Molecular Formula: C63H88N12O16 
Density: 1.41 g/cm3 
Boiling Point: 1388.3 °C at 760 mmHg
Flash Point: 793.4 °C
Index of Refraction: 1.653
Molar Refractivity: 328.26 cm3
Molar Volume: 896.6 cm3
Polarizability: 130.13×10-24 cm3
Surface Tension: 53.4 dyne/cm 
Enthalpy of Vaporization: 211.87 kJ/mol 
Storage Temp.: 2-8 °C
XLogP3-AA: 4.1
H-Bond Donor: 5
H-Bond Acceptor: 18
Rotatable Bond Count: 9
Tautomer Count: 64
Exact Mass: 1268.644125
MonoIsotopic Mass: 1268.644125
Topological Polar Surface Area: 356
Heavy Atom Count: 91
Complexity: 3050
Defined Atom StereoCenter Count: 11
Canonical SMILES: CCC(C)C1C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N)C)C(C)C)C)C
Isomeric SMILES: CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)N[C@H]6[C@H](OC
(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@@H](NC6=O)C(C)C)C)C)C(C)C)C)C)N)C)C(C)C)C)C
InChI: InChI=1S/C63H88N12O16/c1-17-31(8)44-61(86)75-25-19-21-38(75)59(84)71(14)27-40(77)73(16)50(30(6)7)63(88)90-35(12)46(57(82)67-44)69-55(80)41-42(64)51(78)33(10)53-48(41)65-47-36(23-22-32(9)52(47)91-53)54(79)68-45-34(11)89-62(87)49(29(4)5)72(15)39(76)26-70(13)58(83)37-20-18-24-74(37)60(85)43(28(2)3)66-56(45)81/h22-23,28-31,34-35,37-38,43-46,49-50H,17-21,24-27,64H2,1-16H3,(H,66,81)(H,67,82)(H,68,79)(H,69,80)/t31-,34+,35+,37-,38-,43-,44-,45-,46-,49-,50-/m0/s1
InChIKey: QCXJFISCRQIYID-IAEPZHFASA-N
EINECS: 232-485-1
Product Categories: Antibiotics

Toxicity Data With Reference

1.    

pic-esc 120 mg/L

     ZAPOAK    Zeitschrift fuer Allgemeine Mikrobiologie. Morphologie, Physiologie, Genetik und Oekologie der Mikroorganismen. 8 (1968),139.
2.    

slt-dmg-orl 5 ppm

     MUREAV    Mutation Research. 173 (1986),197.
3.    

dni-hmn:oth 475 µg/L

     26QZAP    Advances in Antimicrobial and Antineoplastic Chemotherapy, Progress in Research and Clinical Application. 2 (1972),395.
4.    

oms-hmn:oth 47 µg/L

     26QZAP    Advances in Antimicrobial and Antineoplastic Chemotherapy, Progress in Research and Clinical Application. 2 (1972),395.
5.    

dni-hmn:oth 475 µg/L

     26QZAP    Advances in Antimicrobial and Antineoplastic Chemotherapy, Progress in Research and Clinical Application. 2 (1972),395.
6.    

oms-hmn:47 µg/L

     26QZAP    Advances in Antimicrobial and Antineoplastic Chemotherapy, Progress in Research and Clinical Application. 2 (1972),395.
7.    

ivn-rat LD50:100 mg/kg

     ARZNAD    Arzneimittel-Forschung. Drug Research. 20 (1970),1461.
8.    

par-rat LD50:100 mg/kg

     RRCRBU    Recent Results in Cancer Research. 52 (1975),76.
9.    

ipr-mus LD50:1110 µg/kg

     AEPPAE    Naunyn-Schmiedeberg’s Archiv fuer Experimentelle Pathologie und Pharmakologie. 230 (1957),559.

Safety Profile

Hazard Codes: VeryT+
Risk Statements: 46-61-26/27/28
R46:May cause heritable genetic damage. 
R61:May cause harm to the unborn child. 
R26/27/28:Very toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 53-36/37/39-45 
S53:Avoid exposure - obtain special instructions before use. 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 3462 6.1/PG 2
WGK Germany: 3
RTECS: AU1400000
F: 8-10-21
HazardClass: 6.1(a)
PackingGroup: II
Deadly poison by intravenous, parenteral, intraperitoneal, and possibly other routes. An experimental teratogen. Other experimental reproductive effects. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx. An antibiotic.

Specification

 Actinomycin C (CAS NO.8052-16-2) is also named as Actinochrysin ; Cactinomicina ; Cactinomicina [INN-Spanish] ; Cactinomycin ; Cactinomycine ; Cactinomycine [INN-French] ; Cactinomycinum ; Cactinomycinum [INN-Latin] ; H.B.F. 386 ; HBF 386 ; Mixture of dactinomycin (10%), actinomycin C2 (45%), and actinomycin C3 (45%) ; NSC 18268 ; NSC-18268 ; Sanamicia ; Sanamycin . Actinomycin C (CAS NO.8052-16-2) is highly toxic. It is flammable. It will produce toxic nitrogen oxide fumes when buring. So the storage environment should be ventilate, low-temperature and dry. Keep Actinomycin C (CAS NO.8052-16-2) separate from raw materials of food.