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Karugamycin

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Name

Karugamycin

EINECS
CAS No. 36531-78-9 Density 1.22 g/cm3
Solubility Melting Point
Formula C29H38N2O4 Boiling Point 710.8 °C at 760 mmHg
Molecular Weight 478.623 Flash Point 383.7 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 36531-78-9 (Karugamycin) Hazard Symbols
Synonyms

14,17-Metheno-17H-as-indaceno[3,2-k][1,6]diazacycloheptadecine, ikarugamycinderiv.;14,17-Metheno-17H-as-indaceno[3,2-k][1,6]diazacycloheptadecine-9,16,18(1H)-trione,3-ethyl-2,3,3a,5a,5b,6,10,11,12,13,14,15,20a,21,21a,21b-hexadecahydro-22-hydroxy-2-methyl-,[2R-(2R*,3R*,3aS*,5aR*,5bS*,14S*,20aS*,21aR*,21bR*)]-;[2R-(2R*,3R*,3aS*,5aR*,5bS*,14S*,20aS*,21aR*,21bR*)]-3-Ethyl-2,3,3a,5a,5b,6,10,11,12,13,14,15,20a,21,21a,21b-hexadecahydro-22-hydroxy-2-methyl-14,17-metheno-17H-as-indaceno[3,2-k][1,6]diazacycloheptadecine-9,16,18(1H)-trione;(7E,19E)-3-ethyl-16-hydroxy-2-methyl-2,3,3a,5a,5b,6,10,11,12,13,14,15,20a,21,21a,21b-hexadecahydro-1H-14,17-methano-as-indaceno[3,2-k][1,6]diazacycloheptadecine-9,18,22-trione;

 

Karugamycin Specification

The Karugamycin, with the CAS registry number 36531-78-9, has the systematic name of (7E,19E)-3-ethyl-16-hydroxy-2-methyl-2,3,3a,5a,5b,6,10,11,12,13,14,15,20a,21,21a,21b-hexadecahydro-1H-14,17-methano-as-indaceno[3,2-k][1,6]diazacycloheptadecine-9,18,22-trione. And the molecular formula of the chemical is C29H38N2O4.

The characteristics of Karugamycin are as followings: (1)ACD/LogP: 3.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.12; (4)ACD/LogD (pH 7.4): 1.37; (5)ACD/BCF (pH 5.5): 99.19; (6)ACD/BCF (pH 7.4): 1.77; (7)ACD/KOC (pH 5.5): 627.42; (8)ACD/KOC (pH 7.4): 11.22; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 66.92 Å2; (13)Index of Refraction: 1.603; (14)Molar Refractivity: 134.29 cm3; (15)Molar Volume: 390.4 cm3; (16)Polarizability: 53.23×10-24cm3; (17)Surface Tension: 53.9 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 383.7 °C; (20)Enthalpy of Vaporization: 118.77 kJ/mol; (21)Boiling Point: 710.8 °C at 760 mmHg; (22)Vapour Pressure: 2.41E-23 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C/2C=1C(=O)C(NC=1O)CCCNC(=O)/C=C/CC4C(/C=C\2)CC3C5CC(C)C(CC)C5/C=C\C34
(2)InChI: InChI=1/C29H38N2O4/c1-3-18-16(2)14-22-20(18)10-11-21-19-6-4-8-26(33)30-13-5-7-24-28(34)27(29(35)31-24)25(32)12-9-17(19)15-23(21)22/h4,8-12,16-24,31,35H,3,5-7,13-15H2,1-2H3,(H,30,33)/b8-4+,12-9+
(3)InChIKey: YNCFAYVJWPFGAK-KUAUWNFEBC

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 6mg/kg (6mg/kg)   Journal of Antibiotics. Vol. 25, Pg. 271, 1972.
mouse LD50 intravenous 2mg/kg (2mg/kg)   Journal of Antibiotics. Vol. 25, Pg. 271, 1972.
mouse LD50 oral > 500mg/kg (500mg/kg)   Journal of Antibiotics. Vol. 25, Pg. 271, 1972.
mouse LD50 subcutaneous > 250mg/kg (250mg/kg)   Journal of Antibiotics. Vol. 25, Pg. 271, 1972.

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