methyl (1R,4S,5R,9S,10S,12S,13S,14S,16R)-12-acetyloxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylate
PubChem CID: 11361305
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| Compound Synonyms | CHEMBL517919 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 735.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,4S,5R,9S,10S,12S,13S,14S,16R)-12-acetyloxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C23H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZAYYGBLPPLJQNV-KCMQJJHSSA-N |
| Fcsp3 | 0.9130434782608696 |
| Rotatable Bond Count | 4.0 |
| Compound Name | methyl (1R,4S,5R,9S,10S,12S,13S,14S,16R)-12-acetyloxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 390.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.536124000000001 |
| Inchi | InChI=1S/C23H34O5/c1-13(24)27-15-11-17-20(2)8-6-9-21(3,19(25)26-5)16(20)7-10-23(17)12-14(15)22(4)18(23)28-22/h14-18H,6-12H2,1-5H3/t14-,15-,16-,17-,18-,20+,21+,22-,23+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@@]3(CCC[C@@]([C@H]3CC[C@@]24C[C@@H]1[C@]5([C@@H]4O5)C)(C)C(=O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients