(2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid
PubChem CID: 10602877
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL499564, BDBM50269527, (1S,2R,4aR,4bR,6S,6aS,6bS,7R,9aS,10aR,12aR)-2-Acetoxy-6-hydroxy-1,4a,6a,10a-tetramethyl-7-(4-methyl-2-oxo-pent-3-enyl)-8-oxo-2,3,4,4a,4b,5,6,6a,6b,7,8,9a,10,10a,12,12a-hexadecahydro-1H-9-oxa-pentaleno[2,1-a]phenanthrene-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT670 |
| Xlogp | 3.9 |
| Molecular Formula | C32H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGGDNFLHYMDIRS-QYWQWFLASA-N |
| Fcsp3 | 0.75 |
| Logs | -3.724 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.415 |
| Compound Name | (2R,4S,7R,8S,9S,10S,12R,13R,16R,17S,18R)-16-acetyloxy-10-hydroxy-2,9,13,17-tetramethyl-7-(4-methyl-2-oxopent-3-enyl)-6-oxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-17-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 556.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.365115200000001 |
| Inchi | InChI=1S/C32H44O8/c1-16(2)12-18(34)13-19-26-22(40-27(19)36)15-30(5)20-8-9-23-29(4,21(20)14-24(35)32(26,30)7)11-10-25(39-17(3)33)31(23,6)28(37)38/h8,12,19,21-26,35H,9-11,13-15H2,1-7H3,(H,37,38)/t19-,21+,22+,23-,24+,25-,26-,29-,30-,31+,32+/m1/s1 |
| Smiles | CC(=CC(=O)C[C@@H]1[C@@H]2[C@H](C[C@]3([C@]2([C@H](C[C@H]4C3=CC[C@@H]5[C@@]4(CC[C@H]([C@@]5(C)C(=O)O)OC(=O)C)C)O)C)C)OC1=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients