Acridocarpusic Acid B
PubChem CID: 44559544
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| Compound Synonyms | 23-Beta-Acetoxymoronic Acid, ACRIDOCARPUSIC ACID B, CHEMBL479532, (2R,4aS,6aR,6aR,6bR,8aR,9S,12aR,14aS)-9-(acetyloxymethyl)-2,6a,6b,9,12a-pentamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid, (4aS,6aR,6aR,6bR,8aR,9S,12aR,14aS)-9-(acetyloxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid, 721942-58-1 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,4aS,6aR,6aR,6bR,8aR,9S,12aR,14aS)-9-(acetyloxymethyl)-2,6a,6b,9,12a-pentamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C31H46O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTFJZCMZQXUYQM-DUKHJINKSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -4.645 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.479 |
| Compound Name | Acridocarpusic Acid B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.335 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.586564800000002 |
| Inchi | InChI=1S/C31H46O5/c1-19-9-14-31(26(34)35)16-15-29(5)21(22(31)17-19)7-8-24-27(3)12-11-25(33)28(4,18-36-20(2)32)23(27)10-13-30(24,29)6/h17,19,21,23-24H,7-16,18H2,1-6H3,(H,34,35)/t19-,21-,23-,24-,27+,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(CCC(=O)[C@]5(C)COC(=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