(3R,4S)-4-[[(1S,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
PubChem CID: 163088635
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,4S)-4-[[(1S,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C22H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAQKZWSEMYQNQS-QUTZSFRZSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.106 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.659 |
| Compound Name | (3R,4S)-4-[[(1S,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1977372000000015 |
| Inchi | InChI=1S/C22H34O8/c1-13-7-8-15-21(2,12-23)9-6-10-22(15,3)18(13)30-17(20(27)29-5)14(11-16(24)25)19(26)28-4/h14-15,17-18,23H,1,6-12H2,2-5H3,(H,24,25)/t14-,15+,17+,18+,21+,22+/m1/s1 |
| Smiles | C[C@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2O[C@@H]([C@@H](CC(=O)O)C(=O)OC)C(=O)OC)C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients