(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-ene-5,7-diol

• ChemBase ID: 305669
• Molecular Formular: C29H48O3
• Molecular Mass: 444.68962
• Monoisotopic Mass: 444.3603454
• SMILES: C1[C@@H](C[C@]2([C@](C1)([C@@H]1C(=C[C@H]2OC)[C@H]2[C@](CC1)([C@H](CC2)[C@H](C)/C=C/[C@@H](C(C)C)C)C)C)O)O
• Canonical SMILES: CO[C@@H]1C=C2[C@@H]3CC[C@@H]([C@@]3(C)CC[C@@H]2[C@@]2([C@]1(O)C[C@@H](O)CC2)C)[C@@H](/C=C/[C@@H](C(C)C)C)C
• InChI: InChI=1S/C29H48O3/c1-18(2)19(3)8-9-20(4)23-10-11-24-22-16-26(32-7)29(31)17-21(30)12-15-28(29,6)25(22)13-14-27(23,24)5/h8-9,16,18-21,23-26,30-31H,10-15,17H2,1-7H3/b9-8+/t19-,20+,21-,23+,24-,25-,26+,27+,28+,29-/m0/s1
• InChIKey: GQVCGTRDXSDAHC-KNXFMRPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-ene-5,7-diol
• IUPAC Traditional name: (1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-ene-5,7-diol
• Synonyms: 6-O-Methylcerevisterol

Database IDs

• CAS Number: 126060-09-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.530023
• LogD (pH = 7.4): 5.5300226
• Log P: 5.530023
• Molar Refractivity: 133.7249 cm^3
• Polarizability: 52.688484 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 13.298522

PROPERTIES

Physical Property

• Apperance: Powder