(1S,2S,10S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one

• ChemBase ID: 216004
• Molecular Formular: C21H28O5
• Molecular Mass: 360.44402
• Monoisotopic Mass: 360.193674
• SMILES: [C@@]123O[C@@H]1C[C@@]1([C@@](C(=O)CO)(CCC1[C@@H]3CCC1=CC(=O)CC[C@]21C)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CCC2[C@]1(C)C[C@H]1O[C@@]31[C@H]2CCC1=CC(=O)CC[C@]31C
• InChI: InChI=1S/C21H28O5/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(25,16(24)11-22)19(14,2)10-17-21(15,18)26-17/h9,14-15,17,22,25H,3-8,10-11H2,1-2H3/t14?,15-,17-,18-,19-,20-,21+/m0/s1
• InChIKey: FJCQSIDXADHVFH-ZQKCMMOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,10S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.0^1,^1^7.0^2,^7.0^1^1,^1^5]octadec-6-en-5-one
• IUPAC Traditional name: (1S,2S,10S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.0^1,^1^7.0^2,^7.0^1^1,^1^5]octadec-6-en-5-one

Database IDs

• PubChem SID: 164271914
• PubChem CID: 16406487

CALCULATED PROPERTIES

• Acid pKa: 12.586617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5893852
• LogD (pH = 7.4): 1.5893823
• Log P: 1.5893852
• Molar Refractivity: 95.11 cm^3
• Polarizability: 37.63588 Å^3
• Polar Surface Area: 87.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds