(2R,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-one

• ChemBase ID: 204784
• Molecular Formular: C29H48O
• Molecular Mass: 412.69082
• Monoisotopic Mass: 412.37051616
• SMILES: [C@@]12(C([C@H]3C([C@@]4(C(=CC3)CC(=O)CC4)C)CC2)CC[C@@H]1[C@@H](CC[C@H](C(C)C)CC)C)C
• Canonical SMILES: CC[C@@H](C(C)C)CC[C@H]([C@H]1CCC2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CCC(=O)C2)C
• InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,24-27H,7-9,11-18H2,1-6H3/t20-,21-,24+,25-,26?,27?,28+,29-/m1/s1
• InChIKey: KYOFIJXMVNQYFC-AKZXPTQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-one
• IUPAC Traditional name: (2R,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-one

Database IDs

• PubChem SID: 164260694
• PubChem CID: 16401211

CALCULATED PROPERTIES

• Acid pKa: 16.227856
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.051977
• LogD (pH = 7.4): 8.051977
• Log P: 8.051977
• Molar Refractivity: 128.738 cm^3
• Polarizability: 51.11956 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds