[(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,3R,4S,5R,6R)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-10,13-dimethyl-8,12,14,17-tetrakis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] ethanoate

Systemtic Name: [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,3R,4S,5R,6R)-4-methoxy-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-6-methyl-oxan-2-yl]oxy-10,13-dimethyl-8,12,14,17-tetrakis(oxidanyl)-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] ethanoate Openeye Name: [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-8,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate CAS Name: acetic acid [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3-[[(2R,4S,5R,6R)-5-[[(2S,4S,5R,6R)-5-[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-4-methoxy-6-methyl-2-oxanyl]oxy]-8,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] ester IUPAC Name: [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate Traditional Name: acetic acid [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-8,12,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] ester Formula: C44H74O17 MolecularWeight: 875.04816

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4CCC5(C(C4)CCC6(C5CC(C7(C6(CCC7(C(C)OC(=O)C)O)O)C)O)O)C)C)C)O)OC)O

Isomeric SMILES

C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@]5([C@H](C4)CC[C@@]6([C@@H]5C[C@H]([C@]7([C@@]6(CC[C@]7([C@H](C)OC(=O)C)O)O)C)O)O)C)C)C)O)OC)O

InChI

InChI=1S/C44H74O17/c1-21-34(47)38(54-10)35(48)39(57-21)61-37-23(3)56-33(19-29(37)53-9)60-36-22(2)55-32(18-28(36)52-8)59-27-12-13-40(6)26(17-27)11-14-43(50)30(40)20-31(46)41(7)42(49,15-16-44(41,43)51)24(4)58-25(5)45/h21-24,26-39,46-51H,11-20H2,1-10H3/t21-,22-,23-,24+,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41-,42-,43+,44-/m1/s1