Scutehenanine D
PubChem CID: 44556950
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| Compound Synonyms | scutehenanine D, ((1R,2S,3R,4S,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-((2R)-6-oxo-3,4-dihydro-2H-furo(2,3-c)furan-2-yl)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl) pyridine-3-carboxylate, [(1R,2S,3R,4S,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(2R)-6-oxo-3,4-dihydro-2H-furo[2,3-c]furan-2-yl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate, CHEMBL1077451 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,2S,3R,4S,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8,8a-tetramethyl-4-[(2R)-6-oxo-3,4-dihydro-2H-furo[2,3-c]furan-2-yl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C33H35NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFCXCBLWABDYMW-FWQSJGQVSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.795 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.261 |
| Compound Name | Scutehenanine D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 573.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 573.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 573.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.924308971428573 |
| Inchi | InChI=1S/C33H35NO8/c1-19-10-8-14-23-31(19,2)26(41-29(36)21-13-9-15-34-17-21)27(42-28(35)20-11-6-5-7-12-20)33(4,38)32(23,3)24-16-22-18-39-30(37)25(22)40-24/h5-7,9-13,15,17,23-24,26-27,38H,8,14,16,18H2,1-4H3/t23-,24+,26-,27-,31-,32-,33-/m0/s1 |
| Smiles | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H]3CC4=C(O3)C(=O)OC4)(C)O)OC(=O)C5=CC=CC=C5)OC(=O)C6=CN=CC=C6)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all