(11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-5,13,14-triol

• ChemBase ID: 186314
• Molecular Formular: C18H24O3
• Molecular Mass: 288.38136
• Monoisotopic Mass: 288.17254463
• SMILES: [C@@]12([C@H](C3C(c4c(CC3)cc(cc4)O)CC2)C[C@H]([C@@H]1O)O)C
• Canonical SMILES: Oc1ccc2c(c1)CCC1C2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C
• InChI: InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15-,16+,17-,18-/m0/s1
• InChIKey: PROQIPRRNZUXQM-KXDJHWCVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,13,14-triol
• IUPAC Traditional name: (11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-5,13,14-triol

Database IDs

• PubChem SID: 164242224
• PubChem CID: 16396546

CALCULATED PROPERTIES

• Acid pKa: 10.326835
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6705914
• LogD (pH = 7.4): 2.6700869
• Log P: 2.6705978
• Molar Refractivity: 81.2662 cm^3
• Polarizability: 31.925823 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds