[(1R,2R,4S,6S,9S,10S,11S,13S,14S)-2,11-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 11223962
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| Topological Polar Surface Area | 110.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,4S,6S,9S,10S,11S,13S,14S)-2,11-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C23H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TXALYZVETLIEHA-SGWQEMLMSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -2.343 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.6 |
| Compound Name | [(1R,2R,4S,6S,9S,10S,11S,13S,14S)-2,11-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8445116000000015 |
| Inchi | InChI=1S/C23H34O7/c1-11(24)30-15-6-7-22(4)17-14(25)8-12-9-23(17,19(27)13(12)10-29-5)20(28)16(26)18(22)21(15,2)3/h12-15,17-18,20,25,28H,6-10H2,1-5H3/t12-,13-,14+,15+,17+,18-,20+,22+,23+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H](C(=O)[C@@H]2C1(C)C)O)C(=O)[C@@H]4COC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients