2-[[(2Z)-2-[16-ethanoyl-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-heptanoyl]amino]ethanesulfonic acid

Systemtic Name: 2-[[(2Z)-2-[16-ethanoyl-4,8,10,14-tetramethyl-3,11-bis(oxidanyl)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methyl-heptanoyl]amino]ethanesulfonic acid Openeye Name: 2-[[(2Z)-2-(16-acetyl-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methyl-heptanoyl]amino]ethanesulfonic acid CAS Name: 2-[[(2Z)-2-(16-acetyl-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methyl-1-oxoheptyl]amino]ethanesulfonic acid IUPAC Name: 2-[[(2Z)-2-(16-acetyl-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylheptanoyl]amino]ethanesulfonic acid Traditional Name: 2-[[(2Z)-2-(16-acetyl-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methyl-heptanoyl]amino]ethanesulfonic acid Formula: C33H55NO7S MolecularWeight: 609.8573

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2CCC3(C(C2(CCC1O)C)C(CC4C3(CC(C4=C(CCCC(C)C)C(=O)NCCS(=O)(=O)O)C(=O)C)C)O)C

Isomeric SMILES

CC1C2CCC3(C(C2(CCC1O)C)C(CC\4C3(CC(/C4=C(/CCCC(C)C)\C(=O)NCCS(=O)(=O)O)C(=O)C)C)O)C

InChI

InChI=1S/C33H55NO7S/c1-19(2)9-8-10-22(30(38)34-15-16-42(39,40)41)28-23(21(4)35)18-33(7)25(28)17-27(37)29-31(5)13-12-26(36)20(3)24(31)11-14-32(29,33)6/h19-20,23-27,29,36-37H,8-18H2,1-7H3,(H,34,38)(H,39,40,41)/b28-22+