(1S,2R,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase ID: 209863
• Molecular Formular: C23H32O5
• Molecular Mass: 388.49718
• Monoisotopic Mass: 388.22497412
• SMILES: [C@]12([C@@](C(=O)CO)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)OC(=O)C)C
• Canonical SMILES: OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)C
• InChI: InChI=1S/C23H32O5/c1-14(25)28-23(20(27)13-24)11-8-19-17-5-4-15-12-16(26)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,24H,4-11,13H2,1-3H3/t17-,18+,19+,21+,22+,23+/m1/s1
• InChIKey: MNQKQGFLLDOCEI-JZTHCNPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC Traditional name: (1S,2R,10R,11S,14R,15S)-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate

Database IDs

• PubChem SID: 164265773
• PubChem CID: 11876411

CALCULATED PROPERTIES

• Acid pKa: 13.780753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0250566
• LogD (pH = 7.4): 3.0250564
• Log P: 3.0250566
• Molar Refractivity: 104.959 cm^3
• Polarizability: 41.483852 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds