(1S,2R,5S,10S,11S,14R,15S)-14-[(2S,5R)-5-hydroxy-6-(13C)methyl(4,5,6,7-13C4)heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase ID: 136552
• Molecular Formular: C27H46O2
• Molecular Mass: 407.61621419
• Monoisotopic Mass: 407.3665549
• SMILES: C[C@H](C[13CH2][13C@H]([13CH]([13CH3])[13CH3])O)[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: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](C[13CH2][13C@H]([13CH]([13CH3])[13CH3])O)C)C)C1)C
• InChI: InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25-,26+,27-/m1/s1/i1+1,2+1,11+1,17+1,25+1
• InChIKey: IOWMKBFJCNLRTC-LXSOUMLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14R,15S)-14-[(2S,5R)-5-hydroxy-6-(^1^3C)methyl(4,5,6,7-^1^3C₄)heptan-2-yl]-2,15-dimethyltetracyclo[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,15S)-14-[(2S,5R)-5-hydroxy-6-(^1^3C)methyl(4,5,6,7-^1^3C₄)heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• Synonyms: 5-Cholestene-3β,24-diol-23,24,25,26,27-13C5; 24(S)-Hydroxycholesterol-23,24,25,26,27-13C5

Database IDs

• PubChem SID: 162230822
• PubChem CID: 71309910

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.8041244
• LogD (pH = 7.4): 5.8041244
• Log P: 5.8041244
• Molar Refractivity: 122.209 cm^3
• Polarizability: 48.564686 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-48
• Safety Statements: 26-36-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H373-H413
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 407.57 by atom % calculation
• Empirical Formula (Hill Notation): 13C5C22H46O2

DETAILS

Sigma Aldrich - 733334

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.