(2S,10R,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 184131
• Molecular Formular: C19H28O3
• Molecular Mass: 304.42382
• Monoisotopic Mass: 304.20384476
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2C1CC[C@]1(C2CC[C@@H]1O)C)CO
• Canonical SMILES: OC[C@]12CCC(=O)C=C1CC[C@@H]1C2CC[C@]2(C1CC[C@@H]2O)C
• InChI: InChI=1S/C19H28O3/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/h10,14-17,20,22H,2-9,11H2,1H3/t14-,15?,16?,17-,18-,19+/m0/s1
• InChIKey: YLTCTXBDDHSLCS-HRCCTRRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,10R,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2S,10R,14S,15S)-14-hydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164240041
• PubChem CID: 16395893

CALCULATED PROPERTIES

• Acid pKa: 18.7384
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.084652
• LogD (pH = 7.4): 2.0846522
• Log P: 2.0846522
• Molar Refractivity: 86.2045 cm^3
• Polarizability: 33.878315 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds