(2S,5S,10R,14S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,14-diol

• ChemBase ID: 205964
• Molecular Formular: C19H30O3
• Molecular Mass: 306.4397
• Monoisotopic Mass: 306.21949482
• SMILES: [C@@]12(C(=CC[C@@H]3C1CC[C@]1(C3CC[C@@H]1O)C)C[C@H](CC2)O)CO
• Canonical SMILES: OC[C@]12CC[C@@H](CC1=CC[C@@H]1C2CC[C@]2(C1CC[C@@H]2O)C)O
• InChI: InChI=1S/C19H30O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h2,13-17,20-22H,3-11H2,1H3/t13-,14-,15?,16?,17-,18-,19+/m0/s1
• InChIKey: KPTQFNUKAKVGSS-NGKYLXEHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,10R,14S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,14-diol
• IUPAC Traditional name: (2S,5S,10R,14S,15S)-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,14-diol

Database IDs

• PubChem SID: 164261874
• PubChem CID: 16401488

CALCULATED PROPERTIES

• Acid pKa: 18.204174
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.517406
• LogD (pH = 7.4): 1.5174062
• Log P: 1.5174062
• Molar Refractivity: 87.2559 cm^3
• Polarizability: 34.424397 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds