(14S)-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,14-diol

• ChemBase ID: 108453
• Molecular Formular: C20H32O2
• Molecular Mass: 304.46688
• Monoisotopic Mass: 304.24023026
• SMILES: C[C@]1(O)CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
• Canonical SMILES: OC1CCC2(C(=CCC3C2CCC2(C3CC[C@]2(C)O)C)C1)C
• InChI: InChI=1S/C20H32O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h4,14-17,21-22H,5-12H2,1-3H3/t14?,15?,16?,17?,18?,19?,20-/m0/s1
• InChIKey: WRWBCPJQPDHXTJ-SYRRFROPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (14S)-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,14-diol
• IUPAC Traditional name: (14S)-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,14-diol
• Synonyms: 17α-METHYL-DELTA(5)-ANDROSTEN-3β,17β-DIOL

Database IDs

• CAS Number: 521-10-8
• PubChem SID: 162094145
• PubChem CID: 10632

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0787537
• LogD (pH = 7.4): 3.078754
• Log P: 3.078754
• Molar Refractivity: 90.1194 cm^3
• Polarizability: 35.651917 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207419

MP Biomedicals Rare Chemical collection