1,3-bis(2-sulfanylethylamino)propan-2-yl 2-[(E)-[(10R,13S,17S)-10,13-dimethyl-17-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethanoate

Systemtic Name: 1,3-bis(2-sulfanylethylamino)propan-2-yl 2-[(E)-[(10R,13S,17S)-10,13-dimethyl-17-oxidanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethanoate Openeye Name: [2-(2-sulfanylethylamino)-1-[(2-sulfanylethylamino)methyl]ethyl] 2-[(E)-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate CAS Name: 2-[(E)-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid 1,3-bis(2-mercaptoethylamino)propan-2-yl ester IUPAC Name: 1,3-bis(2-sulfanylethylamino)propan-2-yl 2-[(E)-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetate Traditional Name: 2-[(E)-[(10R,13S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid [2-(2-mercaptoethylamino)-1-[(2-mercaptoethylamino)methyl]ethyl] ester Formula: C28H47N3O4S2 MolecularWeight: 553.82048

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1CCC2O)CCC4=CC(=NOCC(=O)OC(CNCCS)CNCCS)CCC34C

Isomeric SMILES

C[C@]12CCC3C(C1CC[C@@H]2O)CCC4=C/C(=N/OCC(=O)OC(CNCCS)CNCCS)/CC[C@]34C

InChI

InChI=1S/C28H47N3O4S2/c1-27-9-7-20(31-34-18-26(33)35-21(16-29-11-13-36)17-30-12-14-37)15-19(27)3-4-22-23-5-6-25(32)28(23,2)10-8-24(22)27/h15,21-25,29-30,32,36-37H,3-14,16-18H2,1-2H3/b31-20+/t22?,23?,24?,25-,27-,28-/m0/s1