CAS 96886-70-3|(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl...

General Information

Structure

Molecular Formula

C₄₉H₆₄O₂

Molecular Mass

685.03126

Exact Mass

684.49063129

Charge

InChI

InChI=1S/C49H64O2/c1-32(2)11-9-12-33(3)42-25-26-43-41-24-22-38-31-39(27-29-48(38,4)44(41)28-30-49(42,43)5)51-45(50)16-8-6-7-13-34-17-18-37-20-19-35-14-10-15-36-21-23-40(34)47(37)46(35)36/h10,14-15,17-23,32-33,39,41-44H,6-9,11-13,16,24-31H2,1-5H3/t33-,39+,41+,42-,43+,44+,48+,49-/m1/s1

InChIKey

YRAVQIYIXJZCDI-JOMFGNKPSA-N

Canonic Smiles

CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)CCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1)C)C

Isomeric Smiles

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)OC(=O)CCCCCc1ccc2ccc3cccc4c3c2c1cc4)C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

13.47731