Scabronine J
PubChem CID: 24828243
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| Compound Synonyms | Scabronine J, (3aS,5aR,6S)-3a-(hydroxymethyl)-1-(1-hydroxypropan-2-yl)-6-methoxy-5a-methyl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde, (3aS,5aR,6S)-3a-(hydroxymethyl)-1-(1-hydroxypropan-2-yl)-6-methoxy-5a-methyl-2,3,4,5,6,7-hexahydrocyclohepta(e)indene-8-carbaldehyde, CHEBI:225334 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,5aR,6S)-3a-(hydroxymethyl)-1-(1-hydroxypropan-2-yl)-6-methoxy-5a-methyl-2,3,4,5,6,7-hexahydrocyclohepta[e]indene-8-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C21H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YNWVJYUTUMCIQZ-ISGZNDKYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.342 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.567 |
| Compound Name | Scabronine J |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4203954000000003 |
| Inchi | InChI=1S/C21H30O4/c1-14(11-22)16-6-7-21(13-24)9-8-20(2)17(19(16)21)5-4-15(12-23)10-18(20)25-3/h4-5,12,14,18,22,24H,6-11,13H2,1-3H3/t14?,18-,20+,21+/m0/s1 |
| Smiles | CC(CO)C1=C2C3=CC=C(C[C@@H]([C@@]3(CC[C@]2(CC1)CO)C)OC)C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients