Scutebarbatine D
PubChem CID: 11556022
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| Compound Synonyms | Scutebarbatine D, CHEBI:66444, (1R*,2S*,3R*,4R*,4aS*,7S*,8aR*)-2-(benzoyloxy)-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-[(E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]decahydronaphthalen-1-yl pyridine-3-carboxylate, [(1R,2S,3R,4R,4aS,7S,8aR)-2-benzoyloxy-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] pyridine-3-carboxylate, rel-(1R,2S,3R,4R,4aS,7S,8aR)-2-(benzoyloxy)-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-[(E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]decahydronaphthalen-1-yl pyridine-3-carboxylate, ((1R,2S,3R,4R,4aS,7S,8aR)-2-benzoyloxy-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-((E)-2-(5-oxo-2H-furan-3-yl)ethenyl)-1,2,4a,5,6,7-hexahydronaphthalen-1-yl) pyridine-3-carboxylate, (1R*,2S*,3R*,4R*,4aS*,7S*,8aR*)-2-(benzoyloxy)-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-((E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl)decahydronaphthalen-1-yl pyridine-3-carboxylate, Rel-(1R,2S,3R,4R,4as,7S,8ar)-2-(benzoyloxy)-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-((e)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl)decahydronaphthalen-1-yl pyridine-3-carboxylate, Rel-(1R,2S,3R,4R,4as,7S,8ar)-2-(benzoyloxy)-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-((e)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl)decahydronaphthalen-1-yl pyridine-3-carboxylic acid, Rel-(1R,2S,3R,4R,4as,7S,8ar)-2-(benzoyloxy)-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-[(e)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]decahydronaphthalen-1-yl pyridine-3-carboxylic acid, 910099-76-2, Q27135005 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,3R,4R,4aS,7S,8aR)-2-benzoyloxy-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C33H35NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KOVASSJTPZCMEZ-ZYRAKILPSA-N |
| Fcsp3 | 0.3939393939393939 |
| Logs | -3.874 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.184 |
| Compound Name | Scutebarbatine 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 | 1.0 |
| Esol | -5.266108971428574 |
| Inchi | InChI=1S/C33H35NO8/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/h5-11,14-18,24-25,27-28,35,39H,1,12-13,19H2,2-4H3/b15-14+/t24-,25+,27-,28-,31+,32-,33-/m0/s1 |
| Smiles | C[C@]1([C@H]2CC[C@@H](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)O)/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