(2R,14R,15S)-14,17-dihydroxy-14-(3-hydroxyprop-1-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 184630
• Molecular Formular: C22H32O4
• Molecular Mass: 360.48708
• Monoisotopic Mass: 360.2300595
• SMILES: [C@]12([C@@](C(=C)CO)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)O)O)C
• Canonical SMILES: OCC(=C)[C@@]1(O)CCC2[C@]1(C)CC(O)C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C22H32O4/c1-13(12-23)22(26)9-7-17-16-5-4-14-10-15(24)6-8-20(14,2)19(16)18(25)11-21(17,22)3/h10,16-19,23,25-26H,1,4-9,11-12H2,2-3H3/t16?,17?,18?,19?,20-,21-,22-/m0/s1
• InChIKey: FHMTWLTWUUIXDI-NNPHVMRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-14,17-dihydroxy-14-(3-hydroxyprop-1-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,14R,15S)-14,17-dihydroxy-14-(3-hydroxyprop-1-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164240540
• PubChem CID: 16396035

CALCULATED PROPERTIES

• Acid pKa: 13.732449
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6742672
• LogD (pH = 7.4): 1.6742669
• Log P: 1.6742672
• Molar Refractivity: 101.1313 cm^3
• Polarizability: 39.783657 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds