[(1R,2S,4S,5S,9R,10S,13S,14R)-2-acetyloxy-14-hydroxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl]methyl acetate
PubChem CID: 101480806
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,4S,5S,9R,10S,13S,14R)-2-acetyloxy-14-hydroxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C24H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUJCSASCNCKTOP-GONVZRJHSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.25 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.89 |
| Compound Name | [(1R,2S,4S,5S,9R,10S,13S,14R)-2-acetyloxy-14-hydroxy-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4688914 |
| Inchi | InChI=1S/C24H36O5/c1-15(25)28-14-21(3)9-6-10-22(4)18-8-7-17-12-24(18,13-23(17,5)27)20(11-19(21)22)29-16(2)26/h7-8,17-20,27H,6,9-14H2,1-5H3/t17-,18+,19-,20+,21-,22+,23-,24-/m1/s1 |
| Smiles | CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@@H]([C@]34[C@H]2C=C[C@H](C3)[C@](C4)(C)O)OC(=O)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pterocaulon Polystachyum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sideritis Argosphacelus (Plant) Rel Props:Source_db:cmaup_ingredients