(1S,2R,5S,9S,10S,11S,13S,14R,15S)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9,13-triol

• ChemBase ID: 304178
• Molecular Formular: C28H46O3
• Molecular Mass: 430.66304
• Monoisotopic Mass: 430.34469533
• 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)CCC(=C)C(C)C)O)C)O)O
• Canonical SMILES: O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@@H]([C@@H]2[C@@H](CCC(=C)C(C)C)C)O)C)O)C1)C
• InChI: InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)26-24(31)15-22-25-21(10-12-28(22,26)6)27(5)11-9-20(29)13-19(27)14-23(25)30/h14,16,18,20-26,29-31H,3,7-13,15H2,1-2,4-6H3/t18-,20+,21+,22+,23-,24+,25-,26+,27+,28+/m1/s1
• InChIKey: TYAFBMTZMSJDIO-LOCPLYNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,9S,10S,11S,13S,14R,15S)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[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)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5,9,13-triol
• Synonyms: Ergosta-5,24(28)-diene-3,7,16-triol

Database IDs

• CAS Number: 289054-34-8

CALCULATED PROPERTIES

• Acid pKa: 18.204233
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.5906396
• LogD (pH = 7.4): 4.59064
• Log P: 4.59064
• Molar Refractivity: 127.9736 cm^3
• Polarizability: 50.770107 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder