[(3S,4aS,6aS,7R,10aR,10bS)-3-[(1S)-1,2-dihydroxyethyl]-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl 3-methylbutanoate
PubChem CID: 101939148
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3S,4aS,6aS,7R,10aR,10bS)-3-[(1S)-1,2-dihydroxyethyl]-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C25H44O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZISAHQWTSFATDH-RGOCWXFISA-N |
| Fcsp3 | 0.96 |
| Logs | -3.977 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.622 |
| Compound Name | [(3S,4aS,6aS,7R,10aR,10bS)-3-[(1S)-1,2-dihydroxyethyl]-3-(hydroxymethyl)-4a,7,10a-trimethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 440.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.179550200000001 |
| Inchi | InChI=1S/C25H44O6/c1-17(2)13-21(29)30-16-22(3)9-6-10-23(4)18(22)7-11-24(5)19(23)8-12-25(15-27,31-24)20(28)14-26/h17-20,26-28H,6-16H2,1-5H3/t18-,19+,20+,22+,23-,24+,25+/m1/s1 |
| Smiles | CC(C)CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1CC[C@]3([C@H]2CC[C@](O3)(CO)[C@H](CO)O)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hedychium Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients