1-[(4R,6S,7S,11R)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethan-1-one

• ChemBase ID: 182995
• Molecular Formular: C22H32O3
• Molecular Mass: 344.48768
• Monoisotopic Mass: 344.23514488
• SMILES: [C@]12([C@](O2)(CC2[C@@]1(CCC1[C@@]3(C(=CCC21)CC(CC3)O)C)C)C)C(=O)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3C[C@@]3([C@]2(O3)C(=O)C)C)C)C1)C
• InChI: InChI=1S/C22H32O3/c1-13(23)22-20(3)10-8-17-16(18(20)12-21(22,4)25-22)6-5-14-11-15(24)7-9-19(14,17)2/h5,15-18,24H,6-12H2,1-4H3/t15?,16?,17?,18?,19-,20-,21+,22-/m0/s1
• InChIKey: LMVLICSGVDWDSM-YIQGKHCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4R,6S,7S,11R)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-6-yl]ethan-1-one
• IUPAC Traditional name: 1-[(4R,6S,7S,11R)-14-hydroxy-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-6-yl]ethanone

Database IDs

• PubChem SID: 164238905
• PubChem CID: 16395584

CALCULATED PROPERTIES

• Acid pKa: 17.572409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.20131
• LogD (pH = 7.4): 3.20131
• Log P: 3.20131
• Molar Refractivity: 97.6463 cm^3
• Polarizability: 38.746178 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds