[(1S,3R,7R,10S,13S,14R,15S)-1,7-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,14-trimethyl-5-oxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-17-en-15-yl] acetate
PubChem CID: 24970813
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| Compound Synonyms | CHEMBL506113 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,3R,7R,10S,13S,14R,15S)-1,7-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,14-trimethyl-5-oxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-17-en-15-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C31H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUPPZHFOVAGCDF-DAVIGNLWSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -4.146 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.442 |
| Compound Name | [(1S,3R,7R,10S,13S,14R,15S)-1,7-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,14-trimethyl-5-oxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-17-en-15-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 576.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9107346000000023 |
| Inchi | InChI=1S/C31H44O10/c1-15-11-20(39-26(15)35)25(34)16(2)18-12-23(38-17(3)32)28(6)19(18)9-10-29(36)14-30-21(7-8-22(28)29)27(4,5)41-31(30,37)13-24(33)40-30/h15-16,20-23,25,34,36-37H,7-14H2,1-6H3/t15-,16-,20-,21-,22-,23-,25-,28-,29-,30+,31+/m0/s1 |
| Smiles | C[C@H]1C[C@H](OC1=O)[C@H]([C@@H](C)C2=C3CC[C@@]4(C[C@@]56[C@@H](CC[C@H]4[C@]3([C@H](C2)OC(=O)C)C)C(O[C@@]5(CC(=O)O6)O)(C)C)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients