[(3S,8S,9R,10R,12R,13S,14R,16R,17R)-17-ethanoyl-3-[(2R,4S,5S,6R)-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,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-6-methyl-4-oxidanyl-oxan-2-yl]oxy-10,13-dimethyl-8,14,16-tris(oxidanyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate

Systemtic Name: [(3S,8S,9R,10R,12R,13S,14R,16R,17R)-17-ethanoyl-3-[(2R,4S,5S,6R)-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,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-6-methyl-4-oxidanyl-oxan-2-yl]oxy-10,13-dimethyl-8,14,16-tris(oxidanyl)-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate Openeye Name: [(3S,8S,9R,10R,12R,13S,14R,16R,17R)-17-acetyl-3-[(2R,4S,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-8,14,16-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate CAS Name: (E)-2-methyl-2-butenoic acid [(3S,8S,9R,10R,12R,13S,14R,16R,17R)-17-acetyl-3-[[(2R,4S,5S,6R)-5-[[(2S,4S,5R,6R)-5-[[(2S,4R,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]-4-hydroxy-6-methyl-2-oxanyl]oxy]-8,14,16-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] ester IUPAC Name: [(3S,8S,9R,10R,12R,13S,14R,16R,17R)-17-acetyl-3-[(2R,4S,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-hydroxy-6-methyloxan-2-yl]oxy-8,14,16-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate Traditional Name: (E)-2-methylbut-2-enoic acid [(3S,8S,9R,10R,12R,13S,14R,16R,17R)-17-acetyl-3-[(2R,4S,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,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-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-8,14,16-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] ester Formula: C53H84O20 MolecularWeight: 1041.22206

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Descriptors Computed from Structure

Canonical SMILES:

CC=C(C)C(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(C(C4)O)C(=O)C)C)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)O)OC)O)OC)OC)O)C

Isomeric SMILES

C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@@H](CC3=CC[C@]2([C@@]4([C@]1([C@H]([C@@H](C4)O)C(=O)C)C)O)O)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]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)O)OC)O)OC)OC)O)C

InChI

InChI=1S/C53H84O20/c1-13-24(2)48(59)70-37-22-36-50(8)16-15-31(18-30(50)14-17-52(36,60)53(61)23-33(56)41(25(3)54)51(37,53)9)69-38-19-32(55)44(27(5)65-38)71-39-20-34(62-10)45(28(6)66-39)72-40-21-35(63-11)46(29(7)67-40)73-49-43(58)47(64-12)42(57)26(4)68-49/h13-14,26-29,31-47,49,55-58,60-61H,15-23H2,1-12H3/b24-13+/t26-,27-,28-,29-,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,49+,50+,51-,52+,53-/m1/s1