10-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate

• ChemBase ID: 126451
• Molecular Formular: C41H28O26
• Molecular Mass: 936.64542
• Monoisotopic Mass: 936.08688102
• SMILES: C1C(C(OC(=O)c2cc(c(c(c2c2c(c(c(cc2C(=O)O1)O)O)O)O)O)O)C1C2C(c3c(c(c(c(c3C(=O)O2)c2c(c(c(cc2C(=O)O1)O)O)O)O)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
• Canonical SMILES: O=C(c1cc(O)c(c(c1)O)O)OC1COC(=O)c2cc(O)c(c(c2c2c(C(=O)OC1C1OC(=O)c3cc(O)c(c(c3c3c4C(=O)OC1C(O)c4c(O)c(c3O)O)O)O)cc(O)c(c2O)O)O)O
• InChI: InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2
• InChIKey: MMQXBTULXAEKQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^5,^1^8.0^6,^1^1]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^2,^7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: 10-{2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0^5,^1^8.0^6,^1^1]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl}-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0^2,^7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl 3,4,5-trihydroxybenzoate
• Synonyms: Stachyurin; Casuarinin

Database IDs

• CAS Number: 79786-01-9
• PubChem SID: 162220785
• PubChem CID: 157395
• Wikipedia Title: Casuarinin

CALCULATED PROPERTIES

• Acid pKa: 7.2418246
• H Acceptors: 21
• H Donor: 16
• LogD (pH = 5.5): 2.5441706
• LogD (pH = 7.4): 2.0301175
• Log P: 2.551954
• Molar Refractivity: 213.6083 cm^3
• Polarizability: 83.584015 Å^3
• Polar Surface Area: 455.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false