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| CAS No.: | 33605-67-3 |
|---|---|
| Name: | Cargutocin |
| Molecular Structure: | |
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| Formula: | C42H65 N11 O12 |
| Molecular Weight: | 916.18 |
| Synonyms: | Oxytocin,1-butyric acid-6-(L-2-aminobutyric acid)-7-glycine- (8CI);1,4,7,10,13-Pentaazacycloeicosane, cyclic peptide deriv.; Cargutocin; Statocin;Y 5350 |
| Density: | 1.208g/cm3 |
| Boiling Point: | 1490.2°Cat760mmHg |
| Flash Point: | 855.1°C |
| Safety: | An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx. See also OXYTOCIN. |
| PSA: | 382.30000 |
| LogP: | 1.67600 |
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Chemistry
Molecule structure of Cargutocin (CAS NO.33605-67-3) :
IUPAC Name: (4S,7S,10S,13S)-4-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-
methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-7-(3-amino-3-oxopropyl)-10-[(2S)-butan-2-yl]-13-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-2,5,8,11,14-pentazacycloicosane-1-carboxamide
Molecular Weight: 916.032 g/mol
Molecular Formula: C42H65N11O12
Density: 1.208 g/cm3
Boiling Point: 1490.2 °C at 760 mmHg
Flash Point: 855.1 °C
Index of Refraction: 1.523
Molar Refractivity: 231.75 cm3
Molar Volume: 758 cm3
Polarizability: 91.87×10-24 cm3
Surface Tension: 47.2 dyne/cm
Enthalpy of Vaporization: 237.51 kJ/mol
XLogP3-AA: -1.5
H-Bond Donor: 12
H-Bond Acceptor: 12
Rotatable Bond Count: 18
Tautomer Count: 1001
Exact Mass: 915.481417
MonoIsotopic Mass: 915.481417
Topological Polar Surface Area: 382
Heavy Atom Count: 65
Complexity: 1700
Defined Atom StereoCenter Count: 6
Undefined Atom StereoCenter Count: 1
Canonical SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CCCCCC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
Isomeric SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CCCCCC(=O)N[C@H](C(=O)
N1)CC2=CC=C(C=C2)O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N
InChI: InChI=1S/C42H65N11O12/c1-5-23(4)36-42(65)51-27(15-16-31(43)55)39(62)52-30(19-32(44)56)40(63)50-26(37(60)47-21-35(59)49-28(17-22(2)3)38(61)46-20-33(45)57)9-7-6-8-10-34(58)48-29(41(64)53-36)18-24-11-13-25(54)14-12-24/h11-14,22-23,26-30,36,54H,5-10,15-21H2,1-4H3,(H2,43,55)(H2,44,56)(H2,5,57)(H,46,61)(H,47,60)(H,48,58)(H,49,59)(H,50,63)(H,51,65)(H,52,62)(H,53,64)/t23-,26?,27-,28-,29-,30-,36-/m0/s1
InChIKey: YHKWDHMRGAMOKU-YERQXQAOSA-N
Toxicity Data With Reference
| 1. | ivn-rat TDLo:11 iu/kg (female 7-17D post):TER | IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. 10 (1979),26. |
Safety Profile
An experimental teratogen. Other experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx. See also OXYTOCIN.
Specification
Cargutocin (CAS NO.33605-67-3) is also called 1-Butanoic acid-7-glycine-1,6-dicarbaoxytocin ; 1-Buttersaeure-6-(L-2-aminobuttersaeure)-7-glycinoxytocin ; 1-Butyric acid-6-(L-2-aminobutyric acid)-7-glycine-oxytocin ; Cargutocina ; Cargutocina [INN-Spanish] ; Cargutocine ; Cargutocine [INN-French] ; Cargutocinum ; Cargutocinum [INN-Latin] ; Deamino-dicarba-(gly(sup 7))-oxytocin ; Statocin ; Y 5350 ; 1,6-Dicarbaoxytocin, 1-butanoic acid-7-glycine- (9CI) ; Oxytocin, 1-butyric acid-6-(L-2-aminobutyric acid)-7-glycine- . Cargutocin (CAS NO.33605-67-3) is low toxic. It is flammable by fire, heat and oxidants. It will produce toxic nitrogen oxide fumes by heat. So the storage environment should be ventilate, low-temperature and dry.