[(2R,3R,4R,5S,6S)-2-[[(3S,8S,9S,10R,11S,13S,14S,16S,17R)-10,13-dimethyl-17-[(2S,3S)-6-methyl-3-oxidanyl-heptan-2-yl]-3,11-bis(oxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyl-3,5-bis(oxidanyl)oxan-4-yl] ethanoate

Systemtic Name: [(2R,3R,4R,5S,6S)-2-[[(3S,8S,9S,10R,11S,13S,14S,16S,17R)-10,13-dimethyl-17-[(2S,3S)-6-methyl-3-oxidanyl-heptan-2-yl]-3,11-bis(oxidanyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyl-3,5-bis(oxidanyl)oxan-4-yl] ethanoate Openeye Name: [(2R,3R,4R,5S,6S)-2-[[(3S,8S,9S,10R,11S,13S,14S,16S,17R)-3,11-dihydroxy-17-[(1S,2S)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl] acetate CAS Name: acetic acid [(2R,3R,4R,5S,6S)-2-[[(3S,8S,9S,10R,11S,13S,14S,16S,17R)-3,11-dihydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-6-methyl-4-oxanyl] ester IUPAC Name: [(2R,3R,4R,5S,6S)-2-[[(3S,8S,9S,10R,11S,13S,14S,16S,17R)-3,11-dihydroxy-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate Traditional Name: acetic acid [(2R,3R,4R,5S,6S)-2-[[(3S,8S,9S,10R,11S,13S,14S,16S,17R)-3,11-dihydroxy-17-[(1S,2S)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-6-methyl-tetrahydropyran-4-yl] ester Formula: C35H58O9 MolecularWeight: 622.82962

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CCC5(C4C(CC3(C2C(C)C(CCC(C)C)O)C)O)C)O)O)OC(=O)C)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=C5C[C@H](CC[C@@]5([C@H]4[C@H](C[C@@]3([C@H]2[C@H](C)[C@H](CCC(C)C)O)C)O)C)O)O)OC(=O)C)O

InChI

InChI=1S/C35H58O9/c1-17(2)8-11-25(38)18(3)28-27(44-33-31(41)32(43-20(5)36)30(40)19(4)42-33)15-24-23-10-9-21-14-22(37)12-13-34(21,6)29(23)26(39)16-35(24,28)7/h9,17-19,22-33,37-41H,8,10-16H2,1-7H3/t18-,19+,22+,23+,24+,25+,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+/m1/s1