(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

CAS: 69884-00-0

Formula: C42H72O14

SMILES: [H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])[C@H](C[C@@]21C)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@]1(C)CC[C@@H](O1)C(C)(C)O

IUPAC: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

InChI: InChI=1S/C42H72O14/c1-19-28(46)30(48)32(50)35(52-19)55-33-31(49)29(47)23(18-43)54-36(33)53-22-17-41(8)24(39(6)13-11-25(45)37(2,3)34(22)39)16-21(44)27-20(10-14-40(27,41)7)42(9)15-12-26(56-42)38(4,5)51/h19-36,43-51H,10-18H2,1-9H3/t19-,20+,21+,22-,23+,24-,25+,26+,27-,28-,29+,30+,31-,32+,33+,34+,35+,36-,39+,40-,41-,42+/m0/s1

Composition: C (62.98%), H (9.06%), O (27.96%)

Molar Mass: 801.024

Atom Count: 128

Heavy Atom Count: 56