(1S,2R,5S,9S,10S,11S,13S,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,13-triol

• ChemBase ID: 304362
• Molecular Formular: C29H50O3
• Molecular Mass: 446.7055
• Monoisotopic Mass: 446.37599546
• SMILES: C1[C@@H](CC2=C[C@H]([C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1[C@H](C)CC[C@H](C(C)C)CC)O)C)O)O
• Canonical SMILES: CC[C@@H](C(C)C)CC[C@H]([C@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C
• InChI: InChI=1S/C29H50O3/c1-7-19(17(2)3)9-8-18(4)27-25(32)16-23-26-22(11-13-29(23,27)6)28(5)12-10-21(30)14-20(28)15-24(26)31/h15,17-19,21-27,30-32H,7-14,16H2,1-6H3/t18-,19-,21+,22+,23+,24-,25+,26-,27+,28+,29+/m1/s1
• InChIKey: GSNYNPKRIFCZGN-PSPMEKIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,9S,10S,11S,13S,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,9,13-triol
• IUPAC Traditional name: (1S,2R,5S,9S,10S,11S,13S,14R,15S)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,9,13-triol
• Synonyms: Stigmast-5-ene-3,7,16-triol; 3,7,16-Trihydroxystigmast-5-ene

Database IDs

• CAS Number: 289056-24-2

CALCULATED PROPERTIES

• Acid pKa: 18.204233
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 5.3828545
• LogD (pH = 7.4): 5.3828545
• Log P: 5.3828545
• Molar Refractivity: 132.7971 cm^3
• Polarizability: 52.852833 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder