(6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-3-methylideneheptanoic acid
PubChem CID: 132992368
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3890232 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-3-methylideneheptanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 9.8 |
| Molecular Formula | C33H52O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLLHNXBRUVJYAF-KLGLVXGISA-N |
| Fcsp3 | 0.8787878787878788 |
| Logs | -5.018 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.154 |
| Compound Name | (6R)-6-[(1S,3R,6S,8R,11S,12S,15R,16R)-6-acetyloxy-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methyl-3-methylideneheptanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 512.799 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.658905 |
| Inchi | InChI=1S/C33H52O4/c1-20(22(3)28(35)36)9-10-21(2)24-13-15-31(8)26-12-11-25-29(5,6)27(37-23(4)34)14-16-32(25)19-33(26,32)18-17-30(24,31)7/h21-22,24-27H,1,9-19H2,2-8H3,(H,35,36)/t21-,22?,24-,25+,26+,27+,30-,31+,32-,33+/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mangifera Indica (Plant) Rel Props:Source_db:cmaup_ingredients