(1S,2S,5S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol

• ChemBase ID: 109833
• Molecular Formular: C27H48O
• Molecular Mass: 388.66942
• Monoisotopic Mass: 388.37051616
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• 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-QCYZZNICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol; (1S,2S,5S,7S,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: dihydrocholesterol
• Synonyms: β-CHOLESTANOL; β-Cholestanol; Dihydrocholesterol; 5α-Cholestan-3β-ol; 5alpha-Cholestan-3beta-ol; Cholestanol; (+)-Dihydrocholesterol solution; 3β-Cholestanol; 3β-Hydroxy-5α-cholestane; 5α-Cholestan-3β-ol; 3β-羟基-5α-胆甾烷; 5α-胆甾烷-3β-醇; 胆甾烷醇; (+)-二氢胆固醇 溶液; 3β-胆甾烷醇; 5α-胆甾烷-3β-醇

Database IDs

• CAS Number: 80-97-7
• EC Number: 201-315-8; 200-663-8
• MDL Number: MFCD00066413
• Beilstein Number: 2418594
• Merck Index: 142200
• PubChem SID: 162095597; 24870714; 24893999
• PubChem CID: 6665

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: 140-142 °C(lit.); 140-144°C
• Optical Rotation: +24 (c=1 in chloroform)

Safety Information

• RTECS: FZ6350000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1888
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-38-40-48/20/22
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H351-H373
• GHS Precautionary statements: P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1888 6.1/PG 3
• Storage Temperature: room temp

Pharmacology Properties

• Gene Information: human ... POLA1(5422), TOP2A(7153)rat ... Polb(29240)

Product Information

• Purity: ≥95%; 98%
• Concentration: 10 mg/mL in chloroform
• Grade: analytical standard
• Packaging: ampule of 1 mL
• Empirical Formula (Hill Notation): C27H48O

DETAILS

MP Biomedicals - 05212752

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D6128

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D6128.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.