Scutebarbatine E
PubChem CID: 11721134
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| Compound Synonyms | Scutebarbatine E, CHEBI:66445, [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-7-oxo-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate, rel-(1R,2S,3R,4R,4aS,8aR)-2-(benzoyloxy)-3-hydroxy-3,4,8a-trimethyl-8-methylidene-7-oxo-4-[(E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]decahydronaphthalen-1-yl pyridine-3-carboxylate, ((1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-7-oxo-4-((E)-2-(5-oxo-2H-furan-3-yl)ethenyl)-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl) pyridine-3-carboxylate, rel-(1R,2S,3R,4R,4aS,8aR)-2-(benzoyloxy)-3-hydroxy-3,4,8a-trimethyl-8-methylidene-7-oxo-4-((E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl)decahydronaphthalen-1-yl pyridine-3-carboxylate, 910099-77-3, Q27135006 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-7-oxo-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C33H33NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIEGXQSSMCKBHF-OUMZYSQDSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.01 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.144 |
| Compound Name | Scutebarbatine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 571.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 571.221 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 571.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.486709771428574 |
| Inchi | InChI=1S/C33H33NO8/c1-20-24(35)12-13-25-31(2,15-14-21-17-26(36)40-19-21)33(4,39)28(42-29(37)22-9-6-5-7-10-22)27(32(20,25)3)41-30(38)23-11-8-16-34-18-23/h5-11,14-18,25,27-28,39H,1,12-13,19H2,2-4H3/b15-14+/t25-,27+,28+,31-,32+,33+/m1/s1 |
| Smiles | C[C@]1([C@H]2CCC(=O)C(=C)[C@@]2([C@H]([C@@H]([C@]1(C)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CN=CC=C4)C)/C=C/C5=CC(=O)OC5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients