[(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(3aR,5R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-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: 162907388
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(3aR,5R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-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 | 2.5 |
| Molecular Formula | C28H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDRNWAABIDILBN-ZBFDZNLNSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -4.482 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.458 |
| Compound Name | [(1R,2S,3S,4aR,5S,6R,8S,8aR)-5-[(3aR,5R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-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 | 538.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 538.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.160530800000003 |
| Inchi | InChI=1S/C28H42O10/c1-14(2)24(32)38-23-19(31)11-20-26(6,21-10-18-7-8-33-25(18)37-21)15(3)9-22(36-17(5)30)27(20,12-34-16(4)29)28(23)13-35-28/h14-15,18-23,25,31H,7-13H2,1-6H3/t15-,18-,19+,20-,21-,22+,23+,25+,26+,27+,28-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@H]3C[C@H]4CCO[C@H]4O3)C[C@@H]([C@@H]([C@]25CO5)OC(=O)C(C)C)O)COC(=O)C)OC(=O)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