CAS 124854-12-2|Bicornin|(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<sup>3</sup>,<sup>8</sup>.0...

General Information

Structure

Molecular Formula

C₄₈H₃₂O₃₀

Molecular Mass

1088.74968

Exact Mass

1088.09783962

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

5.798533

H Acceptors

H Donor

LogD (pH = 5.5)

5.2352943

LogD (pH = 7.4)

3.0545473

Log P

5.416038

Molar Refractivity

247.7917

Polarizability

96.01128

Polar Surface Area

499.94

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

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[18.9.3.0³,⁸.0¹²,¹⁷.0²⁴,³².0²⁷,³¹]dotriaconta-1(29),3,5,7,20(32),21,23,27,30-nonaen-16-yl 3,4,5-trihydroxybenzoate

Synonyms

Bicornin

IUPAC name