(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl adamantane-1-carboxylate

• ChemBase ID: 181383
• Molecular Formular: C38H60O2
• Molecular Mass: 548.8818
• Monoisotopic Mass: 548.45933116
• SMILES: C12(C(=O)O[C@@H]3CC4=CCC5C([C@]4(CC3)C)CC[C@]3(C5CCC3CCCCCCCC)C)C[C@H]3CC(C1)CC(C2)C3
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)C12CC3C[C@@H](C2)CC(C1)C3
• InChI: InChI=1S/C38H60O2/c1-4-5-6-7-8-9-10-29-12-14-33-32-13-11-30-22-31(15-17-37(30,3)34(32)16-18-36(29,33)2)40-35(39)38-23-26-19-27(24-38)21-28(20-26)25-38/h11,26-29,31-34H,4-10,12-25H2,1-3H3/t26-,27?,28?,29?,31-,32?,33?,34?,36+,37-,38?/m0/s1
• InChIKey: YNHQSVAFFONAPB-BVPQCUNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl adamantane-1-carboxylate
• IUPAC Traditional name: (2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl adamantane-1-carboxylate

Database IDs

• PubChem SID: 164237293
• PubChem CID: 42648509

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 10.472236
• LogD (pH = 7.4): 10.472236
• Log P: 10.472236
• Molar Refractivity: 165.6174 cm^3
• Polarizability: 66.17956 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds