(1S,2S,10S,11S,14S,15R)-14-ethyl-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane

• ChemBase ID: 129096
• Molecular Formular: C21H36
• Molecular Mass: 288.51054
• Monoisotopic Mass: 288.28170115
• SMILES: C12CCCC[C@@]1([C@@H]1[C@H]([C@@H]3CC[C@@H]([C@@]3(C)CC1)CC)CC2)C
• Canonical SMILES: CC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2
• InChI: InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16?,17-,18-,19-,20-,21+/m0/s1
• InChIKey: JWMFYGXQPXQEEM-WZBAXQLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,10S,11S,14S,15R)-14-ethyl-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane
• IUPAC Traditional name: pregnane
• Synonyms: Pregnane

Database IDs

• CAS Number: 24909-91-9
• PubChem SID: 162223395
• PubChem CID: 6857422
• CHEBI ID: 8386
• Chemspider ID: 5256760
• Wikipedia Title: Pregnane

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.552874
• LogD (pH = 7.4): 6.552874
• Log P: 6.552874
• Molar Refractivity: 90.5958 cm^3
• Polarizability: 36.55695 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false