Dysoxyhainic Acid I
PubChem CID: 53316505
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| Compound Synonyms | Dysoxyhainic Acid I, CHEMBL1642042 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(1R,2R,4aR,4bS,6aR,10aR,12aR)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.7 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPHICJIOOFDSDE-CFYIDONUSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.73 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.159 |
| Compound Name | Dysoxyhainic Acid I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.271107400000002 |
| Inchi | InChI=1S/C30H50O3/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6,13-12-24(31)32)22(26(3,4)33)11-14-30(23,29)8/h9,21-23,33H,10-19H2,1-8H3,(H,31,32)/t21-,22-,23+,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CCC(=O)O)C(C)(C)O)C)[C@@H]1CC(CC2)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Hainanense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all