1-[(3S,8S,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,3R,4R,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)-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate

Systemtic Name: 1-[(3S,8S,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,3R,4R,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)-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate Openeye Name: 1-[(3S,8S,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,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-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate CAS Name: (E)-2-methyl-2-butenoic acid 1-[(3S,8S,10R,12R,13R,14R,17S)-3-[[(2R,4S,5R,6R)-5-[[(2S,4S,5R,6R)-5-[[(2S,3R,4R,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-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl ester IUPAC Name: 1-[(3S,8S,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,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-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl (E)-2-methylbut-2-enoate Traditional Name: (E)-2-methylbut-2-enoic acid 1-[(3S,8S,10R,12R,13R,14R,17S)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,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-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethyl ester Formula: C47H76O17 MolecularWeight: 913.09614

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Descriptors Computed from Structure

Canonical SMILES:

CC=C(C)C(=O)OC(C)C1(CCC2(C1(C(CC3C2(CC=C4C3(CCC(C4)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC)O)OC)OC)C)O)O)C)O)O

Isomeric SMILES

C/C=C(\C)/C(=O)OC(C)[C@@]1(CC[C@]2([C@@]1([C@@H](CC3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C[C@@H]([C@@H]([C@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O)OC)O)OC)OC)C)O)O)C)O)O

InChI

InChI=1S/C47H76O17/c1-12-23(2)41(51)61-27(6)45(52)17-18-47(54)44(45,8)33(48)22-32-43(7)15-14-29(19-28(43)13-16-46(32,47)53)62-34-20-30(55-9)38(25(4)58-34)63-35-21-31(56-10)39(26(5)59-35)64-42-37(50)40(57-11)36(49)24(3)60-42/h12-13,24-27,29-40,42,48-50,52-54H,14-22H2,1-11H3/b23-12+/t24-,25-,26-,27?,29+,30+,31+,32?,33-,34+,35+,36-,37-,38-,39-,40-,42+,43+,44-,45-,46+,47-/m1/s1