(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-octadec-9-enoate

• ChemBase ID: 53567
• Molecular Formular: C45H78O2
• Molecular Mass: 651.09962
• Monoisotopic Mass: 650.60018174
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)CC4)C)CC2)CCC1[C@@H](CCCC(C)C)C)C
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1
• InChIKey: RJECHNNFRHZQKU-DVPYOPPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-octadec-9-enoate
• IUPAC Traditional name: (2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z)-octadec-9-enoate
• Synonyms: Cholest-5-en-3-yl 9-octadecenoate

Database IDs

• CAS Number: 303-43-5
• MDL Number: MFCD00003645
• PubChem SID: 162058330
• PubChem CID: 50938266

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.561158
• LogD (pH = 7.4): 14.561158
• Log P: 14.561158
• Molar Refractivity: 204.5265 cm^3
• Polarizability: 81.08205 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false