(10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),2,5,7,9(27),13,15,17(26),21,23-decaene-7,15,23-triol

• ChemBase ID: 304159
• Molecular Formular: C42H28O9
• Molecular Mass: 676.66632
• Monoisotopic Mass: 676.17333248
• SMILES: c12c3[C@H](c4c5[C@@H](c6c7c1c(oc7cc(c6)O)c1ccc(cc1)O)[C@@H](Oc5cc(c4)O)c1ccc(cc1)O)[C@H](Oc3cc(c2)O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)[C@H]1Oc2c3[C@@H]1c1cc(O)cc4c1[C@H]([C@@H](O4)c1ccc(cc1)O)c1c4c(c3cc(c2)O)c(oc4cc(c1)O)c1ccc(cc1)O
• InChI: InChI=1S/C42H28O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-38,40-41,43-48H/t37-,38+,40+,41-/m1/s1
• InChIKey: ULEJGXIKBFHUOY-PIQPXYRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^2,^5.1^1^0,^1^3.0^2^1,^2^5.0^9,^2^7.0^1^7,^2^6]heptacosa-1(25),2,5,7,9(27),13,15,17(26),21,23-decaene-7,15,23-triol
• IUPAC Traditional name: (10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^2,^5.1^1^0,^1^3.0^2^1,^2^5.0^9,^2^7.0^1^7,^2^6]heptacosa-1(25),2,5,7,9(27),13,15,17(26),21,23-decaene-7,15,23-triol
• Synonyms: Caraphenol A

Database IDs

• CAS Number: 354553-35-8

CALCULATED PROPERTIES

• Acid pKa: 8.541709
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 7.88226
• LogD (pH = 7.4): 7.851734
• Log P: 7.882652
• Molar Refractivity: 188.1208 cm^3
• Polarizability: 75.38427 Å^3
• Polar Surface Area: 152.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Solid