(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5,7,9,14(19),15,20-heptaen-7-ol

• ChemBase ID: 128908
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: [C@H]12c3ccc(O)cc3OC[C@H]1c1c(c3C=CC(C)(C)Oc3cc1)O2
• Canonical SMILES: Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1ccc1c2C=CC(O1)(C)C
• InChI: InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
• InChIKey: LWTDZKXXJRRKDG-KXBFYZLASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0^2,^1^1.0^5,^1^0.0^1^4,^1^9]henicosa-1(13),5,7,9,14(19),15,20-heptaen-7-ol
• IUPAC Traditional name: (-)-phaseollin
• Synonyms: Phaseollin; Abyssinone I; (-)-Phaseollin; Phaseolin (pterocarpan); Phaseolin; Phaseollin

Database IDs

• CAS Number: 13401-40-6
• PubChem SID: 162223210
• PubChem CID: 91572
• CHEMBL: 448350
• Wikipedia Title: Phaseolin_(pterocarpan)

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 9.4207535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5674663
• LogD (pH = 7.4): 3.563423
• Log P: 3.567518
• Molar Refractivity: 90.9913 cm^3
• Polarizability: 34.844933 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 0

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0