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

• ChemBase ID: 208293
• Molecular Formular: C38H66O3
• Molecular Mass: 570.92884
• Monoisotopic Mass: 570.50119597
• 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)OCCCCCCCCCC)CC2)C
• Canonical SMILES: CCCCCCCCCCOC(=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/C38H66O3/c1-5-7-9-11-13-14-16-18-28-40-36(39)41-32-24-26-38(4)31(29-32)20-22-33-34-23-21-30(19-17-15-12-10-8-6-2)37(34,3)27-25-35(33)38/h20,30,32-35H,5-19,21-29H2,1-4H3/t30-,32-,33-,34-,35-,37+,38-/m0/s1
• InChIKey: OWFITFPJEGOCHV-ANEPNXGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decyl (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 carbonate
• IUPAC Traditional name: decyl (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 carbonate

Database IDs

• PubChem SID: 164264203
• PubChem CID: 16402178

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 12.479715
• LogD (pH = 7.4): 12.479715
• Log P: 12.479715
• Molar Refractivity: 172.976 cm^3
• Polarizability: 69.05561 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds