(4S,8S,10S)-2,12-dihydroxy-16-[(1S)-1-hydroxyethyl]-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione
PubChem CID: 163091957
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,8S,10S)-2,12-dihydroxy-16-[(1S)-1-hydroxyethyl]-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C22H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIVDMICROXQXLC-DYOPPQGBSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.383 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.275 |
| Compound Name | (4S,8S,10S)-2,12-dihydroxy-16-[(1S)-1-hydroxyethyl]-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9373436000000006 |
| Inchi | InChI=1S/C22H18O8/c1-7(23)9-4-3-5-10-14(9)20(27)16-15(18(10)25)21(28)17-13(19(16)26)8(2)29-11-6-12(24)30-22(11)17/h3-5,7-8,11,22-23,26,28H,6H2,1-2H3/t7-,8-,11-,22+/m0/s1 |
| Smiles | C[C@H]1C2=C([C@H]3[C@@H](O1)CC(=O)O3)C(=C4C(=C2O)C(=O)C5=C(C4=O)C=CC=C5[C@H](C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients