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

Systemtic Name: [(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-2-[[(3S,8S,9R,10R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R,5R)-6-methyl-5,6-bis(oxidanyl)heptan-2-yl]-11-oxidanylidene-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyl-4,5-bis(oxidanyl)oxan-3-yl] ethanoate Openeye Name: [(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,8S,9R,10R,13R,14S,17R)-17-[(1R,4R)-4,5-dihydroxy-1,5-dimethyl-hexyl]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl] acetate CAS Name: acetic acid [(2S,3R,4S,5R,6S)-6-[[(2R,3R,4S,5S,6R)-2-[[(3S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]oxy]-4,5-dihydroxy-2-methyl-3-oxanyl] ester IUPAC Name: [(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,8S,9R,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate Traditional Name: acetic acid [(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,8S,9R,10R,13R,14S,17R)-17-[(1R,4R)-4,5-dihydroxy-1,5-dimethyl-hexyl]-11-keto-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-methyl-tetrahydropyran-3-yl] ester Formula: C44H72O14 MolecularWeight: 825.03408

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4C(=CCC5C4(C(=O)CC6(C5(CCC6C(C)CCC(C(C)(C)O)O)C)C)C)C3(C)C)CO)O)O)O)O)OC(=O)C

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@@H]4C(=CC[C@@H]5[C@]4(C(=O)C[C@]6([C@]5(CC[C@@H]6[C@H](C)CC[C@H](C(C)(C)O)O)C)C)C)C3(C)C)CO)O)O)O)O)OC(=O)C

InChI

InChI=1S/C44H72O14/c1-21(11-15-29(47)41(6,7)53)24-17-18-42(8)28-14-12-25-26(44(28,10)30(48)19-43(24,42)9)13-16-31(40(25,4)5)57-39-37(33(50)32(49)27(20-45)56-39)58-38-35(52)34(51)36(22(2)54-38)55-23(3)46/h12,21-22,24,26-29,31-39,45,47,49-53H,11,13-20H2,1-10H3/t21-,22+,24-,26-,27-,28+,29-,31+,32-,33+,34+,35-,36+,37-,38+,39+,42+,43-,44+/m1/s1