cimicifugoside H1

CAS: 163046-73-9

Formula: C35H52O9

SMILES: [H][C@]1([C@H](C)CC(=O)[C@@H]2OC2(C)C)C(=O)C[C@@]2(C)C3=CC[C@]4([H])[C@]5(C[C@@]35[C@@H](O)C[C@]12C)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C4(C)C

IUPAC: (1S,3R,6S,8R,12R,15R,16R,18S)-15-[(2R)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-18-hydroxy-7,7,12,16-tetramethyl-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadec-10-en-14-one

InChI: InChI=1S/C35H52O9/c1-17(12-18(36)28-31(4,5)44-28)25-19(37)13-32(6)22-9-8-21-30(2,3)24(43-29-27(41)26(40)20(38)15-42-29)10-11-34(21)16-35(22,34)23(39)14-33(25,32)7/h9,17,20-21,23-29,38-41H,8,10-16H2,1-7H3/t17-,20-,21-,23+,24+,25-,26+,27-,28+,29+,32-,33+,34+,35-/m1/s1

Composition: C (68.16%), H (8.50%), O (23.35%)

Molar Mass: 616.792

Atom Count: 96

Heavy Atom Count: 44