(1S,2R,4R,9R,10S,12S,18S)-2,12,18-trihydroxy-5,5,9-trimethyl-14,19-dioxapentacyclo[10.6.1.01,10.04,9.013,17]nonadec-13(17)-en-15-one
PubChem CID: 11152729
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,4R,9R,10S,12S,18S)-2,12,18-trihydroxy-5,5,9-trimethyl-14,19-dioxapentacyclo[10.6.1.01,10.04,9.013,17]nonadec-13(17)-en-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BOIOHNZQIZVXMO-SKQHFNFLSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.424 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.951 |
| Compound Name | (1S,2R,4R,9R,10S,12S,18S)-2,12,18-trihydroxy-5,5,9-trimethyl-14,19-dioxapentacyclo[10.6.1.01,10.04,9.013,17]nonadec-13(17)-en-15-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6728156000000003 |
| Inchi | InChI=1S/C20H28O6/c1-17(2)5-4-6-18(3)11(17)8-13(21)20-12(18)9-19(24,26-20)16-10(15(20)23)7-14(22)25-16/h11-13,15,21,23-24H,4-9H2,1-3H3/t11-,12+,13-,15+,18-,19+,20+/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1C[C@H]([C@]34[C@H]2C[C@](O3)(C5=C([C@@H]4O)CC(=O)O5)O)O)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients