methyl (1R,2R,4S,5R,8R,9S,10R,11S,13R,14R,17S,18R)-2,10,11-triacetyloxy-4,5,9,13,20,20-hexamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylate
PubChem CID: 162849976
Connections displayed (default: 10).
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (1R,2R,4S,5R,8R,9S,10R,11S,13R,14R,17S,18R)-2,10,11-triacetyloxy-4,5,9,13,20,20-hexamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C37H54O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMJAOOQKVRNYLG-QFKJFBTQSA-N |
| Fcsp3 | 0.8648648648648649 |
| Logs | -5.253 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.634 |
| Compound Name | methyl (1R,2R,4S,5R,8R,9S,10R,11S,13R,14R,17S,18R)-2,10,11-triacetyloxy-4,5,9,13,20,20-hexamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-9-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.372 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 658.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.3090398000000025 |
| Inchi | InChI=1S/C37H54O10/c1-20(38)44-23-17-32(6)24-12-14-37-26-18-31(4,5)15-16-36(26,30(42)47-37)27(45-21(2)39)19-34(37,8)33(24,7)13-11-25(32)35(9,29(41)43-10)28(23)46-22(3)40/h23-28H,11-19H2,1-10H3/t23-,24+,25+,26+,27+,28-,32+,33+,34-,35-,36+,37-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@]2([C@H]3CC[C@]45[C@@H]6CC(CC[C@@]6([C@@H](C[C@]4([C@@]3(CC[C@H]2[C@]([C@H]1OC(=O)C)(C)C(=O)OC)C)C)OC(=O)C)C(=O)O5)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients