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

Systemtic Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-2-[[(3S,5S,8R,9S,10S,13S,14S,16S,17S)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxidanylidene-heptan-2-yl]-3,17-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,5-bis(oxidanyl)oxan-4-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl] 4-methoxybenzoate Openeye Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-2-[[(3S,5S,8R,9S,10S,13S,14S,16S,17S)-17-[(1S)-1,5-dimethyl-2-oxo-hexyl]-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl] 4-methoxybenzoate CAS Name: 4-methoxybenzoic acid [(2S,3R,4S,5R)-2-[[(2S,3R,4S,5S)-2-[[(3S,5S,8R,9S,10S,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-4-oxanyl]oxy]-4,5-dihydroxy-3-oxanyl] ester IUPAC Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-2-[[(3S,5S,8R,9S,10S,13S,14S,16S,17S)-3,17-dihydroxy-10,13-dimethyl-17-[(2S)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate Traditional Name: 4-methoxybenzoic acid [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-2-[[(3S,5S,8R,9S,10S,13S,14S,16S,17S)-3,17-dihydroxy-17-[(1S)-2-keto-1,5-dimethyl-hexyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-16-yl]oxy]-3,5-dihydroxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl] ester Formula: C45H68O14 MolecularWeight: 833.01302

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)OC5C(C(C(CO5)O)OC6C(C(C(CO6)O)O)OC(=O)C7=CC=C(C=C7)OC)O)O

Isomeric SMILES

C[C@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)OC(=O)C7=CC=C(C=C7)OC)O)O

InChI

InChI=1S/C45H68O14/c1-23(2)7-14-32(47)24(3)45(53)35(20-31-29-13-10-26-19-27(46)15-17-43(26,4)30(29)16-18-44(31,45)5)57-41-37(51)38(34(49)22-55-41)59-42-39(36(50)33(48)21-56-42)58-40(52)25-8-11-28(54-6)12-9-25/h8-9,11-12,23-24,26-27,29-31,33-39,41-42,46,48-51,53H,7,10,13-22H2,1-6H3/t24-,26+,27+,29-,30+,31+,33-,34+,35+,36+,37-,38+,39-,41+,42+,43+,44+,45-/m1/s1