Aldovibsanin C
PubChem CID: 641598
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| Compound Synonyms | Aldovibsanin C, (3aS,8S,8aS)-5-(hydroxymethyl)-8-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,8-dimethyl-4-oxo-3,3a,4,7,8,8a-hexahydroazulene-1-carbaldehyde, 1-azulenecarboxaldehyde, 3,3a,4,7,8,8a-hexahydro-5-(hydroxymethyl)-8-[(2E)-4-hydroxy-4-methyl-2-pentenyl]-2,8-dimethyl-4-oxo-, (3aS,8S,8aS)-, 5-Hydroxymethyl-8-(4-hydroxy-4-methyl-pent-2-enyl)-2,8-dimethyl-4-oxo-3,3a,4,7,8,8a-hexahydro-azulene-1-carbaldehyde, (3aS,8S,8aS)-5-(hydroxymethyl)-8-((2E)-4-hydroxy-4-methylpent-2-en-1-yl)-2,8-dimethyl-4-oxo-3,3a,4,7,8,8a-hexahydroazulene-1-carbaldehyde, 1-azulenecarboxaldehyde, 3,3a,4,7,8,8a-hexahydro-5-(hydroxymethyl)-8-((2E)-4-hydroxy-4-methyl-2-pentenyl)-2,8-dimethyl-4-oxo-, (3aS,8S,8aS)-, 663904-00-5 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,8S,8aS)-5-(hydroxymethyl)-8-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,8-dimethyl-4-oxo-3,3a,7,8a-tetrahydroazulene-1-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GCEMWHSWGVIYRO-AYDXDVSTSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.843 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.907 |
| Compound Name | Aldovibsanin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5917280000000003 |
| Inchi | InChI=1S/C20H28O4/c1-13-10-15-17(16(13)12-22)20(4,8-5-7-19(2,3)24)9-6-14(11-21)18(15)23/h5-7,12,15,17,21,24H,8-11H2,1-4H3/b7-5+/t15-,17+,20-/m0/s1 |
| Smiles | CC1=C([C@H]2[C@H](C1)C(=O)C(=CC[C@]2(C)C/C=C/C(C)(C)O)CO)C=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients