(1S,2S,5S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

• ChemBase ID: 126705
• Molecular Formular: C27H48O
• Molecular Mass: 388.66942
• Monoisotopic Mass: 388.37051616
• SMILES: O[C@H]1CC[C@]2([C@H](CC[C@H]3[C@@H]4CC[C@@H]([C@@]4(C)CC[C@H]23)[C@H](C)CCCC(C)C)C1)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O)C)C
• InChI: InChI=1S/C27H48O/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/h18-25,28H,6-17H2,1-5H3/t19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: QYIXCDOBOSTCEI-NWKZBHTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• IUPAC Traditional name: coprostanol
• Synonyms: 5β-coprostanol; coprostanol; Coprostanol; Coprostan-3-ol; 5β-胆甾烷-3β-醇; 粪甾烷-3-醇

Database IDs

• CAS Number: 360-68-9
• EC Number: 206-638-8
• MDL Number: MFCD00068259
• PubChem SID: 24892971; 162221033
• PubChem CID: 221122
• Chemspider ID: 19951861
• Wikipedia Title: Coprostanol

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.5184684
• LogD (pH = 7.4): 7.5184684
• Log P: 7.5184684
• Molar Refractivity: 119.7665 cm^3
• Polarizability: 48.212616 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 102 °C
• Flash Point: non-flammable

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%

DETAILS

Sigma Aldrich - C7578

包装
10 mg in glass bottle
50 mg in poly bottle