[(2S,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl] (1S,4R,5S,9S,10S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID: 162980205
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl] (1S,4R,5S,9S,10S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C30H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHDNSDPHIQWJNS-RGJYMYERSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.91 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.548 |
| Compound Name | [(2S,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-dihydroxyoxan-2-yl] (1S,4R,5S,9S,10S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 548.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3723726 |
| Inchi | InChI=1S/C30H44O9/c1-16-13-30-12-9-21-28(4,22(30)8-7-19(16)14-30)10-6-11-29(21,5)27(35)39-26-24(34)25(37-18(3)32)23(33)20(38-26)15-36-17(2)31/h19-26,33-34H,1,6-15H2,2-5H3/t19-,20-,21-,22-,23-,24-,25+,26+,28-,29+,30-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@]2(CCC[C@@]3([C@H]2CC[C@]45[C@@H]3CC[C@H](C4)C(=C)C5)C)C)O)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leucojum Vernum (Plant) Rel Props:Source_db:cmaup_ingredients