(4R,6R,7S,11R)-6-(3-hydroxy-1,1-dimethoxyprop-1-en-2-yl)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol

• ChemBase ID: 186963
• Molecular Formular: C24H36O5
• Molecular Mass: 404.53964
• Monoisotopic Mass: 404.25627425
• SMILES: [C@]12([C@@]3(C(C4C([C@@]5(C(=CC4)CC(CC5)O)C)CC3)C[C@H]2O1)C)C(=C(OC)OC)CO
• Canonical SMILES: OCC(=C(OC)OC)[C@@]12O[C@@H]1CC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC(C1)O
• InChI: InChI=1S/C24H36O5/c1-22-9-7-15(26)11-14(22)5-6-16-17(22)8-10-23(2)18(16)12-20-24(23,29-20)19(13-25)21(27-3)28-4/h5,15-18,20,25-26H,6-13H2,1-4H3/t15?,16?,17?,18?,20-,22+,23+,24-/m1/s1
• InChIKey: UGMWRFLQZPETPD-WKIBFXIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,6R,7S,11R)-6-(3-hydroxy-1,1-dimethoxyprop-1-en-2-yl)-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-14-ol
• IUPAC Traditional name: (4R,6R,7S,11R)-6-(3-hydroxy-1,1-dimethoxyprop-1-en-2-yl)-7,11-dimethyl-5-oxapentacyclo[8.8.0.0^2,^7.0^4,^6.0^1^1,^1^6]octadec-16-en-14-ol

Database IDs

• PubChem SID: 164242873
• PubChem CID: 16396704

CALCULATED PROPERTIES

• Acid pKa: 14.863738
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4159098
• LogD (pH = 7.4): 2.4159098
• Log P: 2.4159098
• Molar Refractivity: 121.2002 cm^3
• Polarizability: 44.129795 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds