(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl tetradecanoate

• ChemBase ID: 210519
• Molecular Formular: C41H72O2
• Molecular Mass: 597.00918
• Monoisotopic Mass: 596.55323154
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)C[C@@H](OC(=O)CCCCCCCCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2CCCCCCCC)C)C1)C
• InChI: InChI=1S/C41H72O2/c1-5-7-9-11-13-14-15-16-17-19-21-23-39(42)43-35-28-30-41(4)34(32-35)24-26-36-37-27-25-33(22-20-18-12-10-8-6-2)40(37,3)31-29-38(36)41/h24,33,35-38H,5-23,25-32H2,1-4H3/t33-,35-,36-,37-,38-,40+,41-/m0/s1
• InChIKey: GKLODRKAVQZDTM-DBCRZABCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl tetradecanoate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl tetradecanoate

Database IDs

• PubChem SID: 164266429
• PubChem CID: 16403331

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 13.459905
• LogD (pH = 7.4): 13.459905
• Log P: 13.459905
• Molar Refractivity: 185.1107 cm^3
• Polarizability: 73.931076 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds