Caesalpinin N
PubChem CID: 42608213
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| Compound Synonyms | Caesalpinin N, ((1S,4aR,6S,6aR,7S,11aS,11bS)-7-acetyl-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho(2,1-f)(1)benzofuran-1-yl) acetate, (1S,2S,3S,7R,9S,10S,11S)-11-Formyl-7,9-dihydroxy-2,6,6-trimethyl-15-oxatetracyclo(8.7.0.0,.0,)heptadeca-12(16),13-dien-3-yl acetic acid, (1S,2S,3S,7R,9S,10S,11S)-11-Formyl-7,9-dihydroxy-2,6,6-trimethyl-15-oxatetracyclo[8.7.0.0,.0,]heptadeca-12(16),13-dien-3-yl acetic acid, [(1S,4aR,6S,6aR,7S,11aS,11bS)-7-acetyl-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate, CHEBI:187343, LMPR0104090002, [(1S,4aR,6S,6aR,7S,11aS,11bS)-7-acetyl-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-][1]benzouran-1-yl] acetate, 853302-55-3 |
|---|---|
| Topological Polar Surface Area | 97.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4aR,6S,6aR,7S,11aS,11bS)-7-acetyl-4a,6-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C23H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UOELDQSKHYIUSX-SXODYGAESA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -3.593 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.355 |
| Compound Name | Caesalpinin N |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6761048068965527 |
| Inchi | InChI=1S/C23H32O6/c1-12(24)19-14-7-9-28-17(14)10-15-20(19)16(26)11-23(27)21(3,4)8-6-18(22(15,23)5)29-13(2)25/h7,9,15-16,18-20,26-27H,6,8,10-11H2,1-5H3/t15-,16-,18-,19+,20-,22-,23+/m0/s1 |
| Smiles | CC(=O)[C@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4([C@H](CCC([C@@]4(C[C@@H]2O)O)(C)C)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients