(2R,5S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 3-methylbutyl carbonate

• ChemBase ID: 183796
• Molecular Formular: C33H56O3
• Molecular Mass: 500.79594
• Monoisotopic Mass: 500.42294565
• SMILES: [C@@]12(C(=CCC3C1CC[C@]1(C3CCC1CCCCCCCC)C)C[C@@H](OC(=O)OCCC(C)C)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@]1(C)CCC1C2CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)OCCC(C)C
• InChI: InChI=1S/C33H56O3/c1-6-7-8-9-10-11-12-25-14-16-29-28-15-13-26-23-27(36-31(34)35-22-19-24(2)3)17-20-33(26,5)30(28)18-21-32(25,29)4/h13,24-25,27-30H,6-12,14-23H2,1-5H3/t25?,27-,28?,29?,30?,32+,33-/m0/s1
• InChIKey: RYYYEQDZTJMHCQ-BFEDBVIMSA-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 3-methylbutyl carbonate
• 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 3-methylbutyl carbonate

Database IDs

• PubChem SID: 164239706
• PubChem CID: 16395797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.099323
• LogD (pH = 7.4): 10.099323
• Log P: 10.099323
• Molar Refractivity: 149.9186 cm^3
• Polarizability: 59.830017 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds