3Beta-Acetoxyolean-12-En-27-Oic Acid
PubChem CID: 44411975
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3beta-acetoxyolean-12-en-27-oic acid, CHEMBL208639, BDBM50185122, PD181284, (4aR,6aR,6aR,6bR,10S,12aR,14bR)-10-acetyloxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P18031 |
| Iupac Name | (4aR,6aR,6aR,6bR,10S,12aR,14bR)-10-acetyloxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 8.3 |
| Molecular Formula | C32H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQYUEJTVDLHZDJ-PVLVPSCMSA-N |
| Fcsp3 | 0.875 |
| Logs | -5.548 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.137 |
| Compound Name | 3Beta-Acetoxyolean-12-En-27-Oic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.938037600000001 |
| Inchi | InChI=1S/C32H50O4/c1-20(33)36-25-12-13-30(7)23(28(25,4)5)11-14-31(8)24(30)10-9-21-22-19-27(2,3)15-16-29(22,6)17-18-32(21,31)26(34)35/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23?,24+,25-,29+,30-,31+,32+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC=C4[C@@H]5CC(CC[C@@]5(CC[C@]4([C@@]3(CCC2C1(C)C)C)C(=O)O)C)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Koreana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all