[(2R,3R,4R,5R,6R)-3-acetyloxy-2-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyl-5-sulfooxy-oxan-4-yl] ethanoate

Systemtic Name: [(2R,3R,4R,5R,6R)-3-acetyloxy-2-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyl-5-sulfooxy-oxan-4-yl] ethanoate Openeye Name: [(2R,3R,4R,5R,6R)-3-acetoxy-2-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyl-5-sulfooxy-tetrahydropyran-4-yl] acetate CAS Name: acetic acid [(2R,3R,4R,5R,6R)-2-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3-acetyloxy-6-methyl-5-sulfooxy-4-oxanyl] ester IUPAC Name: [(2R,3R,4R,5R,6R)-2-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3-acetyloxy-6-methyl-5-sulfooxyoxan-4-yl] acetate Traditional Name: acetic acid [(2R,3R,4R,5R,6R)-3-acetoxy-2-[[(3S,5S,6S,8S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-sulfoxy-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyl-5-sulfoxy-tetrahydropyran-4-yl] ester Formula: C31H46O15S2 MolecularWeight: 722.81794

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2CC3C4CCC(C4(CC=C3C5(C2CC(CC5)OS(=O)(=O)O)C)C)C(=O)C)OC(=O)C)OC(=O)C)OS(=O)(=O)O

Isomeric SMILES

C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]([C@]4(CC=C3[C@@]5([C@@H]2C[C@H](CC5)OS(=O)(=O)O)C)C)C(=O)C)OC(=O)C)OC(=O)C)OS(=O)(=O)O

InChI

InChI=1S/C31H46O15S2/c1-15(32)21-7-8-22-20-14-25(24-13-19(45-47(35,36)37)9-11-31(24,6)23(20)10-12-30(21,22)5)44-29-28(43-18(4)34)27(42-17(3)33)26(16(2)41-29)46-48(38,39)40/h10,16,19-22,24-29H,7-9,11-14H2,1-6H3,(H,35,36,37)(H,38,39,40)/t16-,19+,20+,21-,22+,24-,25+,26-,27+,28-,29+,30-,31-/m1/s1