Acridocarpusic Acid E
PubChem CID: 44559547
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| Compound Synonyms | Acridocarpusic acid E, CHEMBL480498, (2R,4aS,6aR,6aR,6bR,8aR,10R,12aR,14aS)-10-acetyloxy-2,6a,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydro-2H-picene-4a-carboxylic acid, 721942-63-8 |
|---|---|
| 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 | 9.0 |
| Iupac Name | (2R,4aS,6aR,6aR,6bR,8aR,10R,12aR,14aS)-10-acetyloxy-2,6a,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydro-2H-picene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 7.8 |
| Molecular Formula | C31H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEMWBGFUVFFPKG-YJXFNZILSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -5.344 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.429 |
| Compound Name | Acridocarpusic Acid E |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.536070200000001 |
| Inchi | InChI=1S/C31H48O4/c1-19-10-15-31(26(33)34)17-16-29(6)21(22(31)18-19)8-9-24-28(5)13-12-25(35-20(2)32)27(3,4)23(28)11-14-30(24,29)7/h18-19,21,23-25H,8-17H2,1-7H3,(H,33,34)/t19-,21-,23+,24-,25-,28+,29-,30-,31+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3([C@@H](C2=C1)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acridocarpus Vivy (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all