2-[(1S,7S,9R,16R,18R,19R)-1,3,14,19-tetrahydroxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetic acid
PubChem CID: 136064474
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEBI:81705, C18359 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 912.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[(1S,7S,9R,16R,18R,19R)-1,3,14,19-tetrahydroxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C22H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YJRUVYZQSJVSCI-GNHMSDOPSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.166 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.054 |
| Compound Name | 2-[(1S,7S,9R,16R,18R,19R)-1,3,14,19-tetrahydroxy-7,18-dimethyl-5,12-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),3,6(11),13-tetraen-9-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.545179600000001 |
| Inchi | InChI=1S/C22H22O10/c1-6-13-9(3-8(31-6)4-12(24)25)18(26)15-16(19(13)27)21(29)17-14(20(15)28)10-5-11(23)22(17,30)7(2)32-10/h6-8,10-11,23,28-30H,3-5H2,1-2H3,(H,24,25)/t6-,7+,8+,10+,11+,22+/m0/s1 |
| Smiles | C[C@H]1C2=C(C[C@@H](O1)CC(=O)O)C(=O)C3=C(C4=C(C(=C3C2=O)O)[C@]5([C@H](O[C@@H]4C[C@H]5O)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients