(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl hexadecanoate

• ChemBase ID: 304321
• Molecular Formular: C45H80O2
• Molecular Mass: 653.1155
• Monoisotopic Mass: 652.6158318
• SMILES: C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CC[C@H](C(C)C)CC)C)OC(=O)CCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CC[C@H](C(C)C)CC)C)C)C1)C
• InChI: InChI=1S/C45H80O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h25,34-36,38-42H,8-24,26-33H2,1-7H3/t35-,36-,38+,39+,40-,41+,42+,44+,45-/m1/s1
• InChIKey: IWTJDVBNIUPPPB-FPNUYMRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl hexadecanoate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl hexadecanoate
• Synonyms: Sitosteryl palmitate

Database IDs

• CAS Number: 2308-85-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 14.765531
• LogD (pH = 7.4): 14.765531
• Log P: 14.765531
• Molar Refractivity: 203.3575 cm^3
• Polarizability: 81.316315 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder