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39293-24-8

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Basic Information
CAS No.: 39293-24-8
Name: Acetylkidamycin
Molecular Structure:
Molecular Structure of 39293-24-8 (Acetylkidamycin)
Formula: C46H58N2O13
Molecular Weight: 847.06
Synonyms: Acetylkidamycin;
Density: 1.3g/cm3
Boiling Point: 838.6°Cat760mmHg
Flash Point: 460.9°C
Safety: Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx.
PSA: 180.58000
LogP: 5.99890
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Chemistry

Molecule structure of Acetylkidamycin (CAS NO.39293-24-8):

IUPAC Name: [(2S,3S,4S,6R)-6-[(12R)-12-Acetyloxy-8-[(2R,4R,5S,6R)-5-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]-2-[(E)-but-2-en-2-yl]-11-hydroxy-12-methoxy-5-methyl-4,7-dioxonaphtho[3,2-h]chromen-10-yl]-4-(dimethylamino)-2,4-dimethyloxan-3-yl] acetate 
Molecular Weight: 846.95832 g/mol
Molecular Formula: C46H58N2O13 
Density: 1.3 g/cm3 
Boiling Point: 838.6 °C at 760 mmHg 
Flash Point: 460.9 °C
Index of Refraction: 1.602
Molar Refractivity: 221.97 cm3
Molar Volume: 646.7 cm3
Polarizability: 87.99×10-24 cm3
Surface Tension: 58.8 dyne/cm 
Enthalpy of Vaporization: 126.04 kJ/mol
Vapour Pressure: 2.06E-29 mmHg at 25 °C
XLogP3-AA: 4.7
H-Bond Donor: 1
H-Bond Acceptor: 15
Rotatable Bond Count: 12
Tautomer Count: 3
Exact Mass: 846.39389
MonoIsotopic Mass: 846.39389
Topological Polar Surface Area: 177
Heavy Atom Count: 61
Complexity: 1780
Defined Atom StereoCenter Count: 9
Defined Bond StereoCenter Count: 1
Covalently-Bonded Unit Count: 1
Canonical SMILES: CC=C(C)C1=CC(=O)C2=C(C=C3C(=C2O1)C(C4=C(C3=O)C(=CC(=C4O)C5CC(C(C(O5)C)OC(=O)C)(C)N(C)C)C6CC(C(C(O6)C)OC(=O)C)N(C)C)(OC)OC(=O)C)C
Isomeric SMILES: C/C=C(\C)/C1=CC(=O)C2=C(C=C3C(=C2O1)[C@](C4=C(C3=O)C(=CC(=C4O)[C@H]5C[C@
]([C@@H]([C@@H](O5)C)OC(=O)C)(C)N(C)C)[C@H]6C[C@H]([C@@H]([C@H](O6)C)OC(=O)C)N(C)C)(OC)OC(=O)C)C
InChI: InChI=1S/C46H58N2O13/c1-15-21(2)33-19-32(52)36-22(3)16-30-38(43(36)60-33)46(55-14,61-27(8)51)39-37(40(30)53)28(34-18-31(47(10)11)42(23(4)56-34)58-25(6)49)17-29(41(39)54)35-20-45(9,48(12)13)44(24(5)57-35)59-26(7)50/h15-17,19,23-24,31,34-35,42,44,54H,18,20H2,1-14H3/b21-15+/t23-,24+,31-,34-,35-,42-,44-,45+,46+/m1/s1
InChIKey: XYJIEMFSVFBJNI-UYPDPXRBSA-N

Toxicity Data With Reference

1.    

oms-hmn:hla 1 mg/L

     JANTAJ    Journal of Antibiotics. 29 (1976),1334.
2.    

ipr-rat LD50:35 mg/kg

     85ERAY    Antibiotics: Origin, Nature, and Properties. 2 (1978),1452.
3.    

ivn-rat LD50:140 mg/kg

     85ERAY    Antibiotics: Origin, Nature, and Properties. 2 (1978),1452.
4.    

orl-mus LD50:600 mg/kg

     85ERAY    Antibiotics: Origin, Nature, and Properties. 2 (1978),1452.
5.    

ipr-mus LD50:50 mg/kg

     85ERAY    Antibiotics: Origin, Nature, and Properties. 2 (1978),1452.
6.    

ivn-mus LD50:200 mg/kg

     85ERAY    Antibiotics: Origin, Nature, and Properties. 2 (1978),1452.
7.    

ivn-rbt LD50:25 mg/kg

     85ERAY    Antibiotics: Origin, Nature, and Properties. 2 (1978),1452.

Safety Profile

Poison by intravenous and intraperitoneal routes. Moderately toxic by ingestion. Human mutation data reported. When heated to decomposition it emits toxic fumes of NOx.

Specification

 Acetylkidamycin (CAS NO.39293-24-8) is also named as KIDAMYCIN, ACETYL- ; NSC 143093 ; 4H-Anthra(1,2-b)pyran-4,7(12H)-dione, 12-(acetyloxy)-8-(4-O-acetyl-2,3,6-trideoxy-3-(dimethylamino)-beta-D-arabino-hexopyranosyl)-10-(4-O-acetyl-2,3,6-trideoxy-3-(dimethylamino)-3-C-methyl-alpha-L-lyxo-hexopyranosyl)-11-hydroxy-12-methoxy-5-methyl-2-(1-methyl-1-propenyl)-, (R-(E))- . Acetylkidamycin (CAS NO.39293-24-8) is moderate toxic. It is flammable. It will produce toxic nitrogen oxide fumes by heat. So the storage environment should be ventilate, low-temperature and dry.