(1S,14S)-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3,5,9,11,15,17,19-heptaen-13-one

• ChemBase ID: 306244
• Molecular Formular: C23H22O7
• Molecular Mass: 410.41658
• Monoisotopic Mass: 410.13655304
• SMILES: c12cc(c3c(c1C=CC(O2)(C)C)O[C@H]1[C@@H](C3=O)c2cc(c(cc2OC1)OC)OC)O
• Canonical SMILES: COc1cc2OC[C@@H]3[C@H](c2cc1OC)C(=O)c1c(O3)c2C=CC(Oc2cc1O)(C)C
• InChI: InChI=1S/C23H22O7/c1-23(2)6-5-11-15(30-23)8-13(24)20-21(25)19-12-7-16(26-3)17(27-4)9-14(12)28-10-18(19)29-22(11)20/h5-9,18-19,24H,10H2,1-4H3/t18-,19+/m1/s1
• InChIKey: JLTNCZQNGBLBGO-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,14S)-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^5,^2^0]docosa-3,5,9,11,15,17,19-heptaen-13-one
• IUPAC Traditional name: (1S,14S)-11-hydroxy-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^5,^2^0]docosa-3,5,9,11,15,17,19-heptaen-13-one
• Synonyms: α-Toxicarol

Database IDs

• CAS Number: 82-09-7

CALCULATED PROPERTIES

• Acid pKa: 8.86862
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.6504562
• LogD (pH = 7.4): 3.636237
• Log P: 3.6506405
• Molar Refractivity: 109.1989 cm^3
• Polarizability: 41.90424 Å^3
• Polar Surface Area: 83.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder