[(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate
PubChem CID: 163038020
Connections displayed (default: 10).
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| Topological Polar Surface Area | 139.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C30H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEMGZSJMBWCSHO-IFPNRJISSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.438 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.741 |
| Compound Name | [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,5R,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 582.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.541059400000002 |
| Inchi | InChI=1S/C30H46O11/c1-8-35-24-11-19-10-22(39-27(19)40-24)28(7)16(4)9-23(38-18(6)32)29(13-36-17(5)31)21(28)12-20(33)25(30(29)14-37-30)41-26(34)15(2)3/h15-16,19-25,27,33H,8-14H2,1-7H3/t16-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29+,30-/m1/s1 |
| Smiles | CCO[C@H]1C[C@@H]2C[C@H](O[C@@H]2O1)[C@]3([C@@H](C[C@@H]([C@@]4([C@@H]3C[C@@H]([C@@H]([C@]45CO5)OC(=O)C(C)C)O)COC(=O)C)OC(=O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gnetum Pendulum (Plant) Rel Props:Source_db:cmaup_ingredients