(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-methylpentanoate

• ChemBase ID: 209722
• Molecular Formular: C33H56O2
• Molecular Mass: 484.79654
• Monoisotopic Mass: 484.42803103
• 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)CC(CC)C)CC2)C
• Canonical SMILES: CCCCCCCC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)CC(CC)C
• InChI: InChI=1S/C33H56O2/c1-6-8-9-10-11-12-13-25-15-17-29-28-16-14-26-23-27(35-31(34)22-24(3)7-2)18-20-33(26,5)30(28)19-21-32(25,29)4/h14,24-25,27-30H,6-13,15-23H2,1-5H3/t24?,25-,27-,28-,29-,30-,32+,33-/m0/s1
• InChIKey: PMYUHCNZFCGFFL-LAHOZUAXSA-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 3-methylpentanoate
• 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 3-methylpentanoate

Database IDs

• PubChem SID: 164265632
• PubChem CID: 16402920

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.745806
• LogD (pH = 7.4): 9.745806
• Log P: 9.745806
• Molar Refractivity: 148.2503 cm^3
• Polarizability: 59.16269 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds