2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 2-phenylacetate

• ChemBase ID: 155420
• Molecular Formular: C35H52O2
• Molecular Mass: 504.78618
• Monoisotopic Mass: 504.3967309
• SMILES: C[C@H](CCCC(C)C)C1CCC2C1(CCC1C2CC=C2C1(CCC(C2)OC(=O)Cc1ccccc1)C)C
• Canonical SMILES: CC(CCC[C@H](C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)Cc1ccccc1)C)C
• InChI: InChI=1S/C35H52O2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(37-33(36)22-26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h6-8,12-14,24-25,28-32H,9-11,15-23H2,1-5H3/t25-,28?,29?,30?,31?,32?,34?,35?/m1/s1
• InChIKey: JHFRODPXYCPTCM-ZTUKSAGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-phenylacetate
• IUPAC Traditional name: 2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl 2-phenylacetate
• Synonyms: 3β-Hydroxy-5-cholestene 3-phenylacetate; 5-Cholesten-3β-ol 3-phenylacetate; Cholesteryl phenylacetate

Database IDs

• CAS Number: 33998-26-4
• EC Number: 251-781-1
• MDL Number: MFCD00021140
• PubChem SID: 24892533; 162249558
• PubChem CID: 16219101

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.388354
• LogD (pH = 7.4): 9.388354
• Log P: 9.388354
• Molar Refractivity: 154.4899 cm^3
• Polarizability: 61.40588 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98% (HPLC; detection at 258 nm)
• Empirical Formula (Hill Notation): C35H52O2