(3S,8S,9R,10R,13R,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-17-[(2S,5S)-5-[2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxypropan-2-yl]-2-methyl-oxolan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Systemtic Name: (3S,8S,9R,10R,13R,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-17-[(2S,5S)-5-[2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxypropan-2-yl]-2-methyl-oxolan-2-yl]-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one Openeye Name: (3S,8S,9R,10R,13R,14S,17S)-4,4,9,13,14-pentamethyl-17-[(2S,5S)-2-methyl-5-[1-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]tetrahydrofuran-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one CAS Name: (3S,8S,9R,10R,13R,14S,17S)-4,4,9,13,14-pentamethyl-17-[(2S,5S)-2-methyl-5-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]propan-2-yl]-2-oxolanyl]-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one IUPAC Name: (3S,8S,9R,10R,13R,14S,17S)-4,4,9,13,14-pentamethyl-17-[(2S,5S)-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one Traditional Name: (3S,8S,9R,10R,13R,14S,17S)-4,4,9,13,14-pentamethyl-17-[(2S,5S)-2-methyl-5-[1-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-ethyl]tetrahydrofuran-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one Formula: C42H68O14 MolecularWeight: 796.98092

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(CCC2C1=CCC3C2(C(=O)CC4(C3(CCC4C5(CCC(O5)C(C)(C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)C

Isomeric SMILES

C[C@]1(CC[C@H](O1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C

InChI

InChI=1S/C42H68O14/c1-37(2)20-9-11-25-39(5)15-13-24(41(7)16-14-28(55-41)38(3,4)56-36-34(51)32(49)30(47)23(19-44)53-36)40(39,6)17-26(45)42(25,8)21(20)10-12-27(37)54-35-33(50)31(48)29(46)22(18-43)52-35/h9,21-25,27-36,43-44,46-51H,10-19H2,1-8H3/t21-,22-,23-,24+,25+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,39+,40-,41+,42+/m1/s1