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

Systemtic Name: [(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-3-(4-methoxyphenyl)carbonyloxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-10,13-dimethyl-16-oxidanylidene-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxidanylidene-heptoxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxan-3-yl] 4-methoxybenzoate Openeye Name: [(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetoxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetoxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-tetrahydropyran-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxo-heptoxy]-5-hydroxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl] 4-methoxybenzoate CAS Name: 4-methoxybenzoic acid [(2S,3R,4S,5R)-2-[[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[[(2S,3R,4S,5S)-3-acetyloxy-4-[[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(4-methoxyphenyl)-oxomethoxy]-2-oxanyl]oxy]-5-hydroxy-2-oxanyl]oxy]-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxy-4-oxanyl]oxy]-4,5-dihydroxy-3-oxanyl] ester IUPAC Name: [(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetyloxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetyloxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-(4-methoxybenzoyl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-10,13-dimethyl-16-oxo-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxoheptoxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate Traditional Name: 4-methoxybenzoic acid [(2S,3R,4S,5R)-2-[(2R,3R,4S,5S)-3-acetoxy-2-[(2R,6S)-6-[(3S,8S,9S,10R,13S,14S)-3-[(2S,3R,4S,5S)-3-acetoxy-4-[(2S,3R,4S,5R)-4,5-dihydroxy-3-p-anisoyloxy-tetrahydropyran-2-yl]oxy-5-hydroxy-tetrahydropyran-2-yl]oxy-16-keto-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-keto-2-methyl-heptoxy]-5-hydroxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl] ester Formula: C67H90O26 MolecularWeight: 1311.4159

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)C(C)C1C(=O)CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(CO5)O)OC6C(C(C(CO6)O)O)OC(=O)C7=CC=C(C=C7)OC)OC(=O)C)C)C)COC8C(C(C(CO8)O)OC9C(C(C(CO9)O)O)OC(=O)C1=CC=C(C=C1)OC)OC(=O)C

Isomeric SMILES

C[C@H](CCC(=O)[C@@H](C)C1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)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)OC(=O)C)C)C)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)OC(=O)C1=CC=C(C=C1)OC)OC(=O)C

InChI

InChI=1S/C67H90O26/c1-32(27-82-62-58(87-34(3)68)54(49(74)30-83-62)92-63-56(52(76)47(72)28-84-63)90-60(78)36-10-15-39(80-7)16-11-36)9-20-45(70)33(2)51-46(71)26-44-42-19-14-38-25-41(21-23-66(38,5)43(42)22-24-67(44,51)6)89-65-59(88-35(4)69)55(50(75)31-86-65)93-64-57(53(77)48(73)29-85-64)91-61(79)37-12-17-40(81-8)18-13-37/h10-18,32-33,41-44,47-59,62-65,72-77H,9,19-31H2,1-8H3/t32-,33-,41+,42-,43+,44+,47-,48-,49+,50+,51?,52+,53+,54+,55+,56-,57-,58-,59-,62-,63+,64+,65+,66+,67+/m1/s1