Norcaesalpinin C
PubChem CID: 10993465
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| Compound Synonyms | norcaesalpinin C, ((3S,4R,4aS,10aR)-4-acetyloxy-7-formyl-6,10a-dihydroxy-1,1,4a,8-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthren-3-yl) acetate, [(3S,4R,4aS,10aR)-4-acetyloxy-7-formyl-6,10a-dihydroxy-1,1,4a,8-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthren-3-yl] acetate, CHEMBL458027, 617713-34-5 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3S,4R,4aS,10aR)-4-acetyloxy-7-formyl-6,10a-dihydroxy-1,1,4a,8-tetramethyl-3,4,9,10-tetrahydro-2H-phenanthren-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C23H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KWOVIFZNTAPYCQ-BAMDZGJYSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -4.766 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.171 |
| Compound Name | Norcaesalpinin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.375713200000001 |
| Inchi | InChI=1S/C23H30O7/c1-12-15-7-8-23(28)21(4,5)10-19(29-13(2)25)20(30-14(3)26)22(23,6)17(15)9-18(27)16(12)11-24/h9,11,19-20,27-28H,7-8,10H2,1-6H3/t19-,20-,22-,23+/m0/s1 |
| Smiles | CC1=C2CC[C@@]3([C@@](C2=CC(=C1C=O)O)([C@H]([C@H](CC3(C)C)OC(=O)C)OC(=O)C)C)O |
| Nring | 3.0 |
| 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