(12R,14S,15R,16R,17R)-4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-14,15-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.03,8.012,17.024,32.027,31]dotriaconta-1(29),3,5,7,20(32),21,23,27,30-nonaen-16-yl 3,4,5-trihydroxybenzoate

• ChemBase ID: 126145
• Molecular Formular: C48H32O30
• Molecular Mass: 1088.74968
• Monoisotopic Mass: 1088.09783962
• SMILES: c1c(cc(c(c1O)O)O)C(=O)O[C@@H]1[C@H]2[C@@H](COC(=O)c3cc(c(c(c3Oc3c(cc4c(c3O)c3c(cc(c(c3oc4=O)O)O)C(=O)O2)O)O)O)O)O[C@H]([C@@H]1OC(=O)c1cc(c(c(c1)O)O)O)OC(=O)c1cc(c(c(c1)O)O)O
• Canonical SMILES: O=C(c1cc(O)c(c(c1)O)O)O[C@@H]1[C@@H]2OC(=O)c3cc(O)c(c4c3c3c(O)c(Oc5c(C(=O)OC[C@H]2O[C@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c5O)O)c(cc3c(=O)o4)O)O
• InChI: InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)58)42(65)76-40-38-26(72-48(78-44(67)13-5-21(53)31(60)22(54)6-13)41(40)77-43(66)12-3-19(51)30(59)20(52)4-12)10-71-45(68)16-9-23(55)32(61)35(64)36(16)73-37-25(57)8-14-27(34(37)63)28-15(47(70)74-38)7-24(56)33(62)39(28)75-46(14)69/h1-9,26,38,40-41,48-64H,10H2/t26-,38-,40-,41-,48+/m1/s1
• InChIKey: DOTJYWQAPHIAIF-TWNAEOARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12R,14S,15R,16R,17R)-4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-14,15-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0^3,^8.0^1^2,^1^7.0^2^4,^3^2.0^2^7,^3^1]dotriaconta-1(29),3,5,7,20(32),21,23,27,30-nonaen-16-yl 3,4,5-trihydroxybenzoate
• IUPAC Traditional name: (12R,14S,15R,16R,17R)-4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-14,15-bis(3,4,5-trihydroxybenzoyloxy)-2,10,13,18,25-pentaoxahexacyclo[18.9.3.0^3,^8.0^1^2,^1^7.0^2^4,^3^2.0^2^7,^3^1]dotriaconta-1(29),3,5,7,20(32),21,23,27,30-nonaen-16-yl 3,4,5-trihydroxybenzoate
• Synonyms: Bicornin

Database IDs

• CAS Number: 124854-12-2
• PubChem SID: 162220486
• PubChem CID: 71308161
• Chemspider ID: 28190824
• Wikipedia Title: Bicornin

CALCULATED PROPERTIES

• Acid pKa: 5.798533
• H Acceptors: 23
• H Donor: 16
• LogD (pH = 5.5): 5.2352943
• LogD (pH = 7.4): 3.0545473
• Log P: 5.416038
• Molar Refractivity: 247.7917 cm^3
• Polarizability: 96.01128 Å^3
• Polar Surface Area: 499.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false