2-[[(10R,11S,12R,15R)-3,4,13,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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]-3,4,5-trihydroxybenzoic acid
PubChem CID: 14213988
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4169485 |
|---|---|
| Topological Polar Surface Area | 464.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[[(10R,11S,12R,15R)-3,4,13,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C41H30O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWZCELPDKODQNM-IWOLEWSRSA-N |
| Fcsp3 | 0.1463414634146341 |
| Logs | -4.401 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.064 |
| Compound Name | 2-[[(10R,11S,12R,15R)-3,4,13,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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]-3,4,5-trihydroxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 954.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 954.097 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 954.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.486787388235299 |
| Inchi | InChI=1S/C41H30O27/c42-14-1-9(2-15(43)24(14)48)37(58)67-34-33-21(65-41(62)35(34)68-38(59)10-3-16(44)25(49)17(45)4-10)8-63-39(60)11-5-18(46)26(50)29(53)22(11)23-12(40(61)66-33)7-20(28(52)30(23)54)64-32-13(36(56)57)6-19(47)27(51)31(32)55/h1-7,21,33-35,41-55,62H,8H2,(H,56,57)/t21-,33-,34+,35-,41?/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)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(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)OC7=C(C(=C(C=C7C(=O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liquidambar Formosana (Plant) Rel Props:Source_db:cmaup_ingredients