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

• ChemBase ID: 131418
• Molecular Formular: C27H46O
• Molecular Mass: 386.65354
• Monoisotopic Mass: 386.35486609
• SMILES: CC(C)CCCC(C)C1CCC2[C@@]1(CCC1C2CC=C2C1(CCC(C2)O)C)C
• Canonical SMILES: CC(CCCC(C1CCC2[C@]1(C)CCC1C2CC=C2C1(C)CCC(C2)O)C)C
• InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21?,22?,23?,24?,25?,26?,27-/m1/s1
• InChIKey: HVYWMOMLDIMFJA-AHBBBBKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC Traditional name: (15R)-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• Synonyms: 1α,2α[N]-3H-Cholesterol

Database IDs

• CAS Number: 27246-11-3
• MDL Number: MFCD00079085
• PubChem SID: 162225696; 24893108
• PubChem CID: 16219173

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.112889
• LogD (pH = 7.4): 7.112889
• Log P: 7.112889
• Molar Refractivity: 120.6165 cm^3
• Polarizability: 47.977962 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 14 °C; 57 °F

Safety Information

• European Hazard Symbols: Flammable (F); R; Irritant (Xi)
• UN Number: 2910
• German water hazard class: 1
• Hazard Class: 7
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 40-60 Ci/mmol

DETAILS

Sigma Aldrich - C8794

包装
serum bottle