(1S,2R)-1-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid
PubChem CID: 162906936
Connections displayed (default: 10).
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R)-1-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C21H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOFTVWXVABKKRH-YYOILJPPSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -4.43 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.105 |
| Compound Name | (1S,2R)-1-[[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.019269800000001 |
| Inchi | InChI=1S/C21H32O8/c1-12-5-6-15-20(2,11-22)7-4-8-21(15,3)14(12)10-29-17(19(27)28)13(18(25)26)9-16(23)24/h13-15,17,22H,1,4-11H2,2-3H3,(H,23,24)(H,25,26)(H,27,28)/t13-,14+,15+,17+,20+,21-/m1/s1 |
| Smiles | C[C@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CO[C@@H]([C@@H](CC(=O)O)C(=O)O)C(=O)O)C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients