3-Benzyloximo-Olean-12-En-29-Oic Acid
PubChem CID: 44566378
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| Compound Synonyms | CHEMBL455762, 3-benzyloximo-olean-12-en-29-oic acid, BDBM50250360, (2R,4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-phenylmethoxyimino-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P06766 |
| Iupac Name | (2R,4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-10-phenylmethoxyimino-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C37H53NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXJSDGVUWBDUDZ-KVEBJDLGSA-N |
| Fcsp3 | 0.7297297297297297 |
| Logs | -6.329 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.897 |
| Compound Name | 3-Benzyloximo-Olean-12-En-29-Oic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 559.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 559.403 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 559.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.98276968292683 |
| Inchi | InChI=1S/C37H53NO3/c1-32(2)28-15-18-37(7)29(35(28,5)17-16-30(32)38-41-24-25-11-9-8-10-12-25)14-13-26-27-23-34(4,31(39)40)20-19-33(27,3)21-22-36(26,37)6/h8-13,27-29H,14-24H2,1-7H3,(H,39,40)/b38-30-/t27-,28-,29+,33+,34+,35-,36+,37+/m0/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC/C(=N/OCC6=CC=CC=C6)/C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sandoricum Koetjape (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all