[2-[[(17S)-13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-2-oxidanylidene-ethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

Systemtic Name: [2-[[(17S)-13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-2-oxidanylidene-ethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate Openeye Name: [2-[[(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-2-oxo-ethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate CAS Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid [2-[[(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] ester IUPAC Name: [2-[[(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-2-oxoethyl] 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate Traditional Name: 4-[4-[bis(2-chloroethyl)amino]phenyl]butyric acid [2-[[(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-2-keto-ethyl] ester Formula: C34H43Cl2NO5 MolecularWeight: 616.61492

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1CCC2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)O

Isomeric SMILES

CC12CCC3C(C1CC[C@@H]2OC(=O)COC(=O)CCCC4=CC=C(C=C4)N(CCCl)CCCl)CCC5=C3C=CC(=C5)O

InChI

InChI=1S/C34H43Cl2NO5/c1-34-16-15-28-27-12-10-26(38)21-24(27)7-11-29(28)30(34)13-14-31(34)42-33(40)22-41-32(39)4-2-3-23-5-8-25(9-6-23)37(19-17-35)20-18-36/h5-6,8-10,12,21,28-31,38H,2-4,7,11,13-20,22H2,1H3/t28?,29?,30?,31-,34?/m0/s1