Norcaesalpinin D
PubChem CID: 11248550
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| Compound Synonyms | Norcaesalpinin D, CHEBI:65544, (1R,2S,3S,4aR,6aR,11aS,11bS)-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-1,2,3-triyl triacetate, 3-O-acetylnorcaesalpinin A, CHEMBL465810, Q27133996, [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 897.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C25H32O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SJZIFWGVHGVKAH-AVZLBZSXSA-N |
| Fcsp3 | 0.68 |
| Logs | -4.548 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.253 |
| Compound Name | Norcaesalpinin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 476.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9121599294117666 |
| Inchi | InChI=1S/C25H32O9/c1-12(26)32-20-21(33-13(2)27)23(4,5)25(30)9-7-15-17(24(25,6)22(20)34-14(3)28)11-18-16(19(15)29)8-10-31-18/h8,10,15,17,20-22,30H,7,9,11H2,1-6H3/t15-,17+,20+,21-,22+,24+,25-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@@]2([C@H]3CC4=C(C=CO4)C(=O)[C@@H]3CC[C@]2(C([C@@H]1OC(=O)C)(C)C)O)C)OC(=O)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;npass_chem_all