(1S,2R,8R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 304000
• Molecular Formular: C29H48O2
• Molecular Mass: 428.69022
• Monoisotopic Mass: 428.36543078
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](C[C@H]2O)[C@H]2[C@](CC1)([C@H](CC2)[C@H](C)CC[C@H](C(C)C)CC)C)C
• Canonical SMILES: CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@]12C)O)C
• InChI: InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1
• InChIKey: IWNCBADONFSAAW-NFVQQQKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,8R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,2R,8R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: 6β-Hydroxystigmast-4-en-3-one

Database IDs

• CAS Number: 36450-02-9

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 7.1809115
• LogD (pH = 7.4): 7.1809115
• Log P: 7.1809115
• Molar Refractivity: 130.2302 cm^3
• Polarizability: 51.705498 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 14.545774
• H Acceptors: 2

PROPERTIES

Physical Property

• Apperance: Powder