7,16-bis(3,5-dihydroxyphenoxy)-9,14,21-trioxapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene-4,6,12,17,19-pentol

• ChemBase ID: 128940
• Molecular Formular: C30H18O14
• Molecular Mass: 602.45552
• Monoisotopic Mass: 602.06965526
• SMILES: c1c(cc(cc1O)Oc1c(cc(c2c1oc1cc(c3c(c21)Oc1c(O3)c(c(cc1O)O)Oc1cc(cc(c1)O)O)O)O)O)O
• Canonical SMILES: Oc1cc(O)cc(c1)Oc1c(O)cc(c2c1Oc1c(O)cc3c(c1O2)c1c(O)cc(c(c1o3)Oc1cc(O)cc(c1)O)O)O
• InChI: InChI=1S/C30H18O14/c31-10-1-11(32)4-14(3-10)40-24-17(36)7-16(35)22-23-21(42-28(22)24)9-20(39)25-29(23)43-27-19(38)8-18(37)26(30(27)44-25)41-15-5-12(33)2-13(34)6-15/h1-9,31-39H
• InChIKey: SLWPBUMYPRVYIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,16-bis(3,5-dihydroxyphenoxy)-9,14,21-trioxapentacyclo[11.8.0.0^2,^1^0.0^3,^8.0^1^5,^2^0]henicosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene-4,6,12,17,19-pentol
• IUPAC Traditional name: 7,16-bis(3,5-dihydroxyphenoxy)-9,14,21-trioxapentacyclo[11.8.0.0^2,^1^0.0^3,^8.0^1^5,^2^0]henicosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene-4,6,12,17,19-pentol
• Synonyms: Phlorofucofuroeckol A

Database IDs

• CAS Number: 128129-56-6
• PubChem SID: 162223242
• PubChem CID: 130976
• CHEMBL: 510508
• Chemspider ID: 115819
• Wikipedia Title: Phlorofucofuroeckol_A

CALCULATED PROPERTIES

• Acid pKa: 7.0297832
• H Acceptors: 9
• H Donor: 9
• LogD (pH = 5.5): 4.4344306
• LogD (pH = 7.4): 3.746962
• Log P: 4.447062
• Molar Refractivity: 147.9601 cm^3
• Polarizability: 58.772736 Å^3
• Polar Surface Area: 232.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false