Dysoxyhainic Acid G
PubChem CID: 50942505
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| Compound Synonyms | Dysoxyhainic Acid G, CHEMBL1642040 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 950.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3S,4aR,6aR,7S,8S,10aR,10bS,12aS)-7-(3-methoxy-3-oxopropyl)-3,7,10a,10b,12a-pentamethyl-8-prop-1-en-2-yl-2,4,4a,6,6a,8,9,10,11,12-decahydro-1H-chrysene-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.9 |
| Molecular Formula | C31H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFFRFMZAODQWSW-HTHQHRERSA-N |
| Fcsp3 | 0.8064516129032258 |
| Logs | -5.214 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.79 |
| Compound Name | Dysoxyhainic Acid G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.407370200000002 |
| Inchi | InChI=1S/C31H48O4/c1-20(2)21-11-14-31(7)24(29(21,5)13-12-25(32)35-8)10-9-22-23-19-28(4,26(33)34)16-15-27(23,3)17-18-30(22,31)6/h9,21,23-24H,1,10-19H2,2-8H3,(H,33,34)/t21-,23-,24+,27+,28-,29-,30+,31+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)OC)CC=C3[C@]2(CC[C@@]4([C@H]3C[C@@](CC4)(C)C(=O)O)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