(2R,10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadeca-6,8-dien-5-one

• ChemBase ID: 204249
• Molecular Formular: C27H42O
• Molecular Mass: 382.62178
• Monoisotopic Mass: 382.32356596
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC(=O)CC4)C=C3)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC1[C@H]2C=CC2=CC(=O)CC[C@]12C)C)C
• InChI: InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,22-25H,6-8,11-16H2,1-5H3/t19-,22+,23-,24?,25?,26+,27-/m1/s1
• InChIKey: XIWMRKFKSRYSIJ-ZIALRNOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-one
• IUPAC Traditional name: (2R,10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-6,8-dien-5-one

Database IDs

• PubChem SID: 164260159
• PubChem CID: 16401093

CALCULATED PROPERTIES

• Acid pKa: 19.93863
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.3182135
• LogD (pH = 7.4): 7.3182135
• Log P: 7.3182135
• Molar Refractivity: 120.6817 cm^3
• Polarizability: 47.192455 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds