Isocryptoporic acid H
PubChem CID: 139588628
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isocryptoporic acid H, (1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid, Isocryptopate H, (1R,2S)-1-(((1S,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy)propane-1,2,3-tricarboxylate, (1R,2S)-1-(((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy)propane-1,2,3-tricarboxylic acid, (1R,2S)-1-{[(1S,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methoxy}propane-1,2,3-tricarboxylate, Isocryptopic acid H, CHEBI:217743 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PGTQRMPLONEWBV-YIBSWQHHSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.393 |
| Rotatable Bond Count | 8.0 |
| Logd | 7.364 |
| Compound Name | Isocryptoporic acid H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.723176000000001 |
| Inchi | InChI=1S/C21H32O7/c1-12-6-7-15-20(2,3)8-5-9-21(15,4)14(12)11-28-17(19(26)27)13(18(24)25)10-16(22)23/h6,13-15,17H,5,7-11H2,1-4H3,(H,22,23)(H,24,25)(H,26,27)/t13-,14-,15-,17+,21+/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@@]([C@H]1CO[C@H]([C@H](CC(=O)O)C(=O)O)C(=O)O)(CCCC2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Milii (Plant) Rel Props:Source_db:cmaup_ingredients