(1R,4R,6S,7S,11R)-6-acetyl-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one

• ChemBase ID: 207114
• Molecular Formular: C22H30O3
• Molecular Mass: 342.4718
• Monoisotopic Mass: 342.21949482
• SMILES: [C@]12([C@](O2)(CC2[C@@]1(CCC1[C@@]3(C(=CC(=O)CC3)CC[C@@H]21)C)C)C)C(=O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1C[C@@]1([C@]2(O1)C(=O)C)C)C)C
• InChI: InChI=1S/C22H30O3/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/h11,16-18H,5-10,12H2,1-4H3/t16-,17?,18?,19+,20+,21-,22+/m1/s1
• InChIKey: DVBAEBPCDUVZPB-PWOUERETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R,6S,7S,11R)-6-acetyl-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-15-en-14-one
• IUPAC Traditional name: (1R,4R,6S,7S,11R)-6-acetyl-4,7,11-trimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-15-en-14-one

Database IDs

• PubChem SID: 164263024
• PubChem CID: 16401769

CALCULATED PROPERTIES

• Acid pKa: 17.55928
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7685559
• LogD (pH = 7.4): 3.7685559
• Log P: 3.7685559
• Molar Refractivity: 96.5949 cm^3
• Polarizability: 38.199684 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds