(3S,10S,13S)-3-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-17-[7-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanylidene-heptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one

Systemtic Name: (3S,10S,13S)-3-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-17-[7-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanylidene-heptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one Openeye Name: (3S,10S,13S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-17-[1,5-dimethyl-2-oxo-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one CAS Name: (3S,10S,13S)-3-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-10,13-dimethyl-17-[6-methyl-3-oxo-7-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]heptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one IUPAC Name: (3S,10S,13S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-[6-methyl-3-oxo-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one Traditional Name: (3S,10S,13S)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-17-[2-keto-1,5-dimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-hexyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one Formula: C45H74O18 MolecularWeight: 903.05826

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3)CCC5C4CCC6(C5CC(=O)C6C(C)C(=O)CCC(C)COC7C(C(C(C(O7)CO)O)O)O)C)C)CO)O)O)O)O)O

Isomeric SMILES

C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4(C(C3)CCC5C4CC[C@]6(C5CC(=O)C6C(C)C(=O)CCC(C)CO[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CO)O)O)O)O)O

InChI

InChI=1S/C45H74O18/c1-19(18-58-41-38(56)36(54)33(51)29(16-46)61-41)6-9-27(48)20(2)31-28(49)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)60-43-40(37(55)34(52)30(17-47)62-43)63-42-39(57)35(53)32(50)21(3)59-42/h19-26,29-43,46-47,50-57H,6-18H2,1-5H3/t19?,20?,21-,22?,23+,24?,25?,26?,29-,30-,31?,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43-,44+,45+/m1/s1