2-[methyl-[8-oxidanylidene-8-[[(6S,8S,9S,10R,11S,13S,14S,17R)-6,10,13-trimethyl-11-oxidanyl-17-(2-oxidanylethanoyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]octanoyl]amino]ethanesulfonic acid

Systemtic Name: 2-[methyl-[8-oxidanylidene-8-[[(6S,8S,9S,10R,11S,13S,14S,17R)-6,10,13-trimethyl-11-oxidanyl-17-(2-oxidanylethanoyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]octanoyl]amino]ethanesulfonic acid Openeye Name: 2-[[8-[[(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-8-oxo-octanoyl]-methyl-amino]ethanesulfonic acid CAS Name: 2-[[8-[[(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-1,8-dioxooctyl]-methylamino]ethanesulfonic acid IUPAC Name: 2-[[8-[[(6S,8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-8-oxooctanoyl]-methylamino]ethanesulfonic acid Traditional Name: 2-[[8-[[(6S,8S,9S,10R,11S,13S,14S,17R)-17-glycoloyl-11-hydroxy-3-keto-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]-8-keto-octanoyl]-methyl-amino]ethanesulfonic acid Formula: C33H49NO10S MolecularWeight: 651.80786

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)OC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O

Isomeric SMILES

C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)OC(=O)CCCCCCC(=O)N(C)CCS(=O)(=O)O

InChI

InChI=1S/C33H49NO10S/c1-21-17-23-24-12-14-33(27(38)20-35,32(24,3)19-26(37)30(23)31(2)13-11-22(36)18-25(21)31)44-29(40)10-8-6-5-7-9-28(39)34(4)15-16-45(41,42)43/h11,13,18,21,23-24,26,30,35,37H,5-10,12,14-17,19-20H2,1-4H3,(H,41,42,43)/t21-,23-,24-,26-,30+,31-,32-,33-/m0/s1