(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-(13C)methyl(6,7-13C2)heptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase ID: 136228
• Molecular Formular: C27H46O
• Molecular Mass: 389.63150451
• Monoisotopic Mass: 389.36493061
• SMILES: C[C@H](CCC[13CH]([13CH3])[13CH3])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)O)C)C
• Canonical SMILES: [13CH3][13CH](CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C)[13CH3]
• 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/i1+1,2+1,18+1
• InChIKey: HVYWMOMLDIMFJA-GOJYHJQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-(^1^3C)methyl(6,7-^1^3C₂)heptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-(^1^3C)methyl(6,7-^1^3C₂)heptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• Synonyms: Cholesterol-25,26,27-13C3; 胆固醇-25,26,27-13C3

Database IDs

• MDL Number: MFCD01073852
• PubChem SID: 162230499
• PubChem CID: 71309680

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

• Melting Point: 147-149 °C(lit.)
• Mass Shift: M+3

Safety Information

• German water hazard class: 2

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 389.60 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C24H46O

DETAILS

Sigma Aldrich - 707678

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.