[(1R,2R,3R,4R,6S,8S,9S,10S,11S,13S)-2,8-diacetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 101938884
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4R,6S,8S,9S,10S,11S,13S)-2,8-diacetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C26H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUCNENMUNUSTEG-LYVLPCRDSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -3.528 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.469 |
| Compound Name | [(1R,2R,3R,4R,6S,8S,9S,10S,11S,13S)-2,8-diacetyloxy-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5311030000000017 |
| Inchi | InChI=1S/C26H36O9/c1-11-15-8-16(30)20-25(7)18(34-13(3)28)9-17(33-12(2)27)24(5,6)21(25)19(31)23(35-14(4)29)26(20,10-15)22(11)32/h15-21,23,30-31H,1,8-10H2,2-7H3/t15-,16+,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H](C([C@@H]2[C@@]1([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H]([C@@H]2O)OC(=O)C)C(=O)C4=C)O)C)(C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Leucophyllus (Plant) Rel Props:Source_db:cmaup_ingredients