Suregadolide D
PubChem CID: 11405320
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| Compound Synonyms | Suregadolide D, (1R,2S,5S,7R,8S,10S,11R,12R,17R)-10,11,12-Trihydroxy-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadec-13-en-15-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,5S,7R,8S,10S,11R,12R,17R)-10,11,12-trihydroxy-2,7,14-trimethyl-16-oxapentacyclo[9.7.0.02,8.05,7.013,17]octadec-13-en-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGQHKGNLUBCRDN-QKCUJYLTSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.487 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.631 |
| Compound Name | Suregadolide D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8949218 |
| Inchi | InChI=1S/C20H28O5/c1-9-15-11(25-17(9)23)6-13-18(2)5-4-10-8-19(10,3)12(18)7-14(21)20(13,24)16(15)22/h10-14,16,21-22,24H,4-8H2,1-3H3/t10-,11+,12+,13+,14-,16+,18-,19+,20+/m0/s1 |
| Smiles | CC1=C2[C@@H](C[C@@H]3[C@]4(CC[C@H]5C[C@]5([C@@H]4C[C@@H]([C@]3([C@@H]2O)O)O)C)C)OC1=O |
| 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