(1S,2R,5S,10S,11S,15S)-2,15-dimethyl-14-methylidenetetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase ID: 173660
• Molecular Formular: C20H30O
• Molecular Mass: 286.4516
• Monoisotopic Mass: 286.22966558
• SMILES: C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CCC1=C)C)O
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=C)C)C1)C
• InChI: InChI=1S/C20H30O/c1-13-4-7-17-16-6-5-14-12-15(21)8-10-20(14,3)18(16)9-11-19(13,17)2/h5,15-18,21H,1,4,6-12H2,2-3H3/t15-,16-,17-,18-,19+,20-/m0/s1
• InChIKey: CDCQHKMEOJJEBD-SIRBJWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,15S)-2,15-dimethyl-14-methylidenetetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC Traditional name: (1S,2R,5S,10S,11S,15S)-2,15-dimethyl-14-methylidenetetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• Synonyms: 17-Methylene-androst-5-en-3β-ol; 17-Methylene-5-androsten-3β-ol

Database IDs

• CAS Number: 846-44-6
• PubChem SID: 164229570
• PubChem CID: 52931507

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9683616
• LogD (pH = 7.4): 3.9683616
• Log P: 3.9683616
• Molar Refractivity: 88.2918 cm^3
• Polarizability: 34.81953 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane Ethyl Acetate; Methanol