(7S)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-ol

• ChemBase ID: 155483
• Molecular Formular: C27H46O
• Molecular Mass: 386.65354
• Monoisotopic Mass: 386.35486609
• SMILES: C[C@H](CCCC(C)C)C1CCC2C1(CCC1C2=CC[C@@H]2C1(CCC(C2)O)C)C
• Canonical SMILES: CC(CCC[C@H](C1CCC2C1(C)CCC1C2=CC[C@@H]2C1(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/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21?,23?,24?,25?,26?,27?/m1/s1
• InChIKey: IZVFFXVYBHFIHY-IRRCOBOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-ol
• IUPAC Traditional name: (7S)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-ol
• Synonyms: 3β-Hydroxy-5α,7-cholestene; Lathosterol; 5α-Cholest-7-en-3β-ol

Database IDs

• CAS Number: 80-99-9
• MDL Number: MFCD00056176
• PubChem SID: 162249621; 24892635
• PubChem CID: 16219113

CALCULATED PROPERTIES

• Acid pKa: 18.361778
• 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

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

• Empirical Formula (Hill Notation): C27H46O

DETAILS

Sigma Aldrich - C3652

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C3652.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.