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

• ChemBase ID: 182461
• Molecular Formular: C21H28O3
• Molecular Mass: 328.44522
• Monoisotopic Mass: 328.20384476
• SMILES: [C@]12([C@@]3(C([C@H]4C([C@@]5(C(=CC(=O)CC5)CC4)C)CC3)C[C@H]2O1)C)C(=O)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CC[C@@H]1C2CC[C@]2(C1C[C@@H]1[C@]2(O1)C(=O)C)C)C
• InChI: InChI=1S/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16?,17?,18-,19+,20+,21-/m1/s1
• InChIKey: LHNVKVKZPHUYQO-ZLZCXPPOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R,6S,7S,11R)-6-acetyl-7,11-dimethyl-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-7,11-dimethyl-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: 164238371
• PubChem CID: 16395456

CALCULATED PROPERTIES

• Acid pKa: 17.594995
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4879792
• LogD (pH = 7.4): 3.4879792
• Log P: 3.4879792
• Molar Refractivity: 91.9567 cm^3
• Polarizability: 36.35888 Å^3
• Polar Surface Area: 46.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds