methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate
PubChem CID: 11165218
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| Compound Synonyms | CHEMBL518714 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C23H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FFEDTPXWBKQTGX-BPEWGCAGSA-N |
| Fcsp3 | 0.8260869565217391 |
| Rotatable Bond Count | 4.0 |
| Compound Name | methyl (1R,2R,4S,5R,9S,10S,12S,13R)-12-acetyloxy-2-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.164424 |
| Inchi | InChI=1S/C23H34O5/c1-13-11-23-12-15(13)16(28-14(2)24)9-18(23)21(3)7-6-8-22(4,20(26)27-5)17(21)10-19(23)25/h11,15-19,25H,6-10,12H2,1-5H3/t15-,16+,17+,18+,19-,21-,22-,23+/m1/s1 |
| Smiles | CC1=C[C@]23C[C@H]1[C@H](C[C@H]2[C@@]4(CCC[C@@]([C@H]4C[C@H]3O)(C)C(=O)OC)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients