(2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 4-(nonyloxy)benzoate

• ChemBase ID: 224136
• Molecular Formular: C43H68O3
• Molecular Mass: 632.99822
• Monoisotopic Mass: 632.51684604
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)c3ccc(cc3)OCCCCCCCCC)CC4)C)CC2)CC[C@@H]1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CCCCCCCCCOc1ccc(cc1)C(=O)O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C43H68O3/c1-7-8-9-10-11-12-13-29-45-35-20-17-33(18-21-35)41(44)46-36-25-27-42(5)34(30-36)19-22-37-39-24-23-38(32(4)16-14-15-31(2)3)43(39,6)28-26-40(37)42/h17-21,31-32,36-40H,7-16,22-30H2,1-6H3/t32-,36+,37?,38-,39?,40?,42+,43-/m1/s1
• InChIKey: WIPPTICENYTRHP-BAVBURDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 4-(nonyloxy)benzoate
• IUPAC Traditional name: (2R,5S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 4-(nonyloxy)benzoate

Database IDs

• PubChem SID: 164280046
• PubChem CID: 51052123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 12.99726
• LogD (pH = 7.4): 12.99726
• Log P: 12.99726
• Molar Refractivity: 193.7803 cm^3
• Polarizability: 76.78878 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds