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

• ChemBase ID: 129623
• Molecular Formular: C29H52O
• Molecular Mass: 416.72258
• Monoisotopic Mass: 416.40181628
• SMILES: O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@@H](CC[C@@H](CC)C(C)C)C)C1
• Canonical SMILES: CC[C@@H](C(C)C)CC[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
• InChI: InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
• InChIKey: LGJMUZUPVCAVPU-HRJGVYIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• IUPAC Traditional name: stigmastanol
• Synonyms: (3β)-Stigmastan-3-ol; (3β,5α)-Stigmastan-3-ol; β-Sitostanol; Dihydrositosterin; Dihydrositosterol; Dihydro-β-sitosterol; Fucostanol; Spinastanol; 24α-Ethylcholestanol; Stigmastanol; β-Sistostanol; 24α-Ethyl-5α-cholestan-3β-ol; Stigmastan-3β-ol; Stigmastanol

Database IDs

• CAS Number: 19466-47-8; 83-45-4
• EC Number: 243-087-2
• MDL Number: MFCD11109453
• PubChem SID: 24899598; 162223913
• PubChem CID: 241572; 15559396
• CHEMBL: 252364
• Chemspider ID: 13078158
• Unique Ingredient Identifier: C2NJ9WO6O7
• Wikipedia Title: Stigmastanol

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.250056
• LogD (pH = 7.4): 8.250056
• Log P: 8.250056
• Molar Refractivity: 128.9161 cm^3
• Polarizability: 51.905144 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 139.4–139.8 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Purity: ≥95%