3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]benzoic acid
PubChem CID: 145959333
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4164983 |
|---|---|
| Topological Polar Surface Area | 531.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]benzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C48H34O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IINAGOUMBSXMRB-DQLQDYHGSA-N |
| Fcsp3 | 0.125 |
| Logs | -2.925 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.556 |
| Compound Name | 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-5-yl]oxy]benzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1106.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1106.11 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1106.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.973382989873424 |
| Inchi | InChI=1S/C48H34O31/c49-17-1-11(2-18(50)29(17)57)43(68)77-40-39-26(75-48(79-45(70)13-5-21(53)31(59)22(54)6-13)41(40)78-44(69)12-3-19(51)30(58)20(52)4-12)10-73-46(71)14-7-23(55)32(60)35(63)27(14)28-15(47(72)76-39)9-25(34(62)36(28)64)74-38-16(42(66)67)8-24(56)33(61)37(38)65/h1-9,26,39-41,48-65H,10H2,(H,66,67)/t26-,39-,40+,41-,48+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)OC8=C(C(=C(C=C8C(=O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liquidambar Formosana (Plant) Rel Props:Source_db:cmaup_ingredients