(1S,2R,10R,11S,14R,15S)-5-(cyclopentyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-5,7-dien-14-ol

• ChemBase ID: 129220
• Molecular Formular: C25H34O2
• Molecular Mass: 366.53626
• Monoisotopic Mass: 366.25588033
• SMILES: O(C1=CC2=CC[C@@H]3[C@H](CC[C@]4(C)[C@@](C#C)(O)CC[C@@H]34)[C@H]2CC1)C1CCCC1
• Canonical SMILES: C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@@H]1CCC(=C2)OC1CCCC1
• InChI: InChI=1S/C25H34O2/c1-3-25(26)15-13-23-22-10-8-17-16-19(27-18-6-4-5-7-18)9-11-20(17)21(22)12-14-24(23,25)2/h1,8,16,18,20-23,26H,4-7,9-15H2,2H3/t20-,21+,22+,23-,24-,25-/m0/s1
• InChIKey: PCJFRMOEZQQSAX-AIOSZGMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-5-(cyclopentyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-ol
• IUPAC Traditional name: (1S,2R,10R,11S,14R,15S)-5-(cyclopentyloxy)-14-ethynyl-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-5,7-dien-14-ol
• Synonyms: Quingestanol

Database IDs

• CAS Number: 10592-65-1
• PubChem SID: 162223517
• PubChem CID: 9842127
• ATC CODE: G03AA02; G03AC04
• Chemspider ID: 8017842
• Wikipedia Title: Quingestanol

CALCULATED PROPERTIES

• Acid pKa: 17.594925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3155537
• LogD (pH = 7.4): 4.3155537
• Log P: 4.3155537
• Molar Refractivity: 111.1337 cm^3
• Polarizability: 42.8738 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true