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

• ChemBase ID: 155306
• Molecular Formular: C32H54O2
• Molecular Mass: 470.76996
• Monoisotopic Mass: 470.41238097
• SMILES: CCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C
• Canonical SMILES: CCCCC(=O)OC1CCC2(C(=CCC3C2CCC2(C3CCC2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C32H54O2/c1-7-8-12-30(33)34-25-17-19-31(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)32(28,6)20-18-29(26)31/h13,22-23,25-29H,7-12,14-21H2,1-6H3/t23-,25?,26?,27?,28?,29?,31?,32?/m1/s1
• InChIKey: RWTQCZGAMKTBRV-ICUBIBKNSA-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 pentanoate
• 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 pentanoate
• Synonyms: 3β-Hydroxy-5-cholestene 3-pentanoate; 5-Cholesten-3β-ol 3-pentanoate; Cholesteryl pentanoate; Cholesteryl n-valerate

Database IDs

• CAS Number: 7726-03-6
• EC Number: 231-773-4
• MDL Number: MFCD00037706
• PubChem SID: 24892862; 162249444
• PubChem CID: 16219147

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 9.143687
• LogD (pH = 7.4): 9.143687
• Log P: 9.143687
• Molar Refractivity: 143.5969 cm^3
• Polarizability: 57.316917 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• 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

Product Information

• Purity: ≥90% (HPLC; detection at 205 nm)
• Empirical Formula (Hill Notation): C32H54O2