(1R,4aR,6S,8aS)-1-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-6-hydroxy-5,5,8a-trimethyl-decahydronaphthalen-2-one

• ChemBase ID: 304696
• Molecular Formular: C29H48O3
• Molecular Mass: 444.68962
• Monoisotopic Mass: 444.3603454
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@H](C(=O)CC2)CC[C@@H]1[C@@]2([C@@H](CCC1=C)C([C@H](CC2)O)(C)C)C)C)(C)C)O
• Canonical SMILES: C=C1CC[C@@H]2[C@]([C@H]1CC[C@H]1C(=O)CC[C@@H]3[C@]1(C)CC[C@@H](C3(C)C)O)(C)CC[C@@H](C2(C)C)O
• InChI: InChI=1S/C29H48O3/c1-18-8-12-22-26(2,3)24(31)14-16-28(22,6)19(18)9-10-20-21(30)11-13-23-27(4,5)25(32)15-17-29(20,23)7/h19-20,22-25,31-32H,1,8-17H2,2-7H3/t19-,20-,22-,23-,24-,25-,28+,29+/m0/s1
• InChIKey: DVVFWIFZKRQOJA-YNGDVNFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aR,6S,8aS)-1-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}-6-hydroxy-5,5,8a-trimethyl-decahydronaphthalen-2-one
• IUPAC Traditional name: (1R,4aR,6S,8aS)-1-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}-6-hydroxy-5,5,8a-trimethyl-hexahydro-1H-naphthalen-2-one
• Synonyms: 26-Nor-8-oxo-α-onocerin

Database IDs

• CAS Number: 125124-68-7

CALCULATED PROPERTIES

• Acid pKa: 19.489412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.772763
• LogD (pH = 7.4): 5.772763
• Log P: 5.772763
• Molar Refractivity: 130.523 cm^3
• Polarizability: 52.304142 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder