(1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,7,8-triol

• ChemBase ID: 304294
• Molecular Formular: C29H52O3
• Molecular Mass: 448.72138
• Monoisotopic Mass: 448.39164552
• SMILES: C1[C@@H](C[C@]2([C@](C1)([C@@H]1[C@@H](C[C@H]2O)[C@H]2[C@](CC1)([C@H](CC2)[C@H](C)CC[C@H](C(C)C)CC)C)C)O)O
• 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]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C
• InChI: InChI=1S/C29H52O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-16-26(31)29(32)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-26,30-32H,7-17H2,1-6H3/t19-,20-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1
• InChIKey: VGSSUFQMXBFFTM-METNKUIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7R,8R,10S,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]heptadecane-5,7,8-triol
• IUPAC Traditional name: (1S,2R,5S,7R,8R,10S,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]heptadecane-5,7,8-triol
• Synonyms: Stigmastane-3β,5α,6β-triol

Database IDs

• CAS Number: 20835-91-0

CALCULATED PROPERTIES

• Acid pKa: 13.287488
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.943059
• LogD (pH = 7.4): 5.9430585
• Log P: 5.943059
• Molar Refractivity: 131.7621 cm^3
• Polarizability: 53.091534 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0