Scutebarbatine I(rel)
PubChem CID: 24814211
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| Compound Synonyms | Scutebarbatine I(rel), CHEBI:66449, Q27135010, [(1S,3R,4S,4aR,8R,8aR)-4-[(2S,3aS,5R,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8a-(acetyloxymethyl)-3,4-dimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]-1-yl] pyridine-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 946.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,4S,4aR,8R,8aR)-4-[(2S,3aS,5R,6aR)-5-ethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8a-(acetyloxymethyl)-3,4-dimethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-oxirane]-1-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C30H41NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKISVSHUNJJKNY-MSTMNAHCSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.561 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.148 |
| Compound Name | Scutebarbatine I(rel) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 543.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 543.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 543.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.244219553846156 |
| Inchi | InChI=1S/C30H41NO8/c1-5-34-25-14-21-13-23(38-27(21)39-25)28(4)18(2)12-24(37-26(33)20-8-7-11-31-15-20)30(17-35-19(3)32)22(28)9-6-10-29(30)16-36-29/h7-8,11,15,18,21-25,27H,5-6,9-10,12-14,16-17H2,1-4H3/t18-,21+,22-,23+,24+,25-,27-,28+,29+,30+/m1/s1 |
| Smiles | CCO[C@H]1C[C@@H]2C[C@H](O[C@@H]2O1)[C@]3([C@@H](C[C@@H]([C@@]4([C@@H]3CCC[C@]45CO5)COC(=O)C)OC(=O)C6=CN=CC=C6)C)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