Acridocarpusic acid D
PubChem CID: 44559546
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| Compound Synonyms | Acridocarpusic acid D, CHEMBL470463 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| 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-hydroxy-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 | 7.2 |
| Molecular Formula | C29H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAUZLXLZBFVJQL-OOQZTYGSSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -4.836 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.147 |
| Compound Name | Acridocarpusic acid D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.048340800000001 |
| Inchi | InChI=1S/C29H46O3/c1-18-9-14-29(24(31)32)16-15-27(5)19(20(29)17-18)7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,27)6/h17-19,21-23,30H,7-16H2,1-6H3,(H,31,32)/t18-,19-,21+,22-,23-,26+,27-,28-,29+/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)O)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