[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-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)-3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-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)-3-acetoxy-2-[[(3S,8S,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-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)-3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-4-oxanyl]oxy]-4,5-dihydroxy-3-oxanyl] ester IUPAC Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8S,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 4-methoxybenzoate Traditional Name: 4-methoxybenzoic acid [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetoxy-2-[[(3S,8S,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-tetrahydropyran-3-yl] ester Formula: C41H56O12 MolecularWeight: 740.87614

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC=C1CCC2C1(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

Isomeric SMILES

C/C=C\1/CC[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

InChI

InChI=1S/C41H56O12/c1-6-24-10-14-29-28-13-9-25-19-27(15-17-41(25,4)30(28)16-18-40(24,29)3)51-39-36(50-22(2)42)34(32(44)21-49-39)53-38-35(33(45)31(43)20-48-38)52-37(46)23-7-11-26(47-5)12-8-23/h6-9,11-12,27-36,38-39,43-45H,10,13-21H2,1-5H3/b24-6-/t27-,28-,29-,30-,31+,32-,33-,34-,35+,36+,38-,39-,40+,41-/m0/s1