Scutebata F
PubChem CID: 44604691
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| Compound Synonyms | Scutebata F, 1207181-62-1, [(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate, ((3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro(2,5,6,9,10,10a-hexahydro-1H-benzo(f)chromene-3,4'-oxolane)-10-yl) pyridine-3-carboxylate, CHEMBL3577095, DTXSID401316848, AKOS032961646, FS-10233 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3S,4aR,5S,6R,6aR,10R,10aS,10bR)-5,6-diacetyloxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[2,5,6,9,10,10a-hexahydro-1H-benzo[f]chromene-3,4'-oxolane]-10-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C30H37NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVJGRPGPCIYGRC-LZUUMNQWSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.212 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.573 |
| Compound Name | Scutebata F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 555.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 555.247 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 555.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.729368800000001 |
| Inchi | InChI=1S/C30H37NO9/c1-17-9-10-21(39-26(35)20-8-7-13-31-15-20)23-27(4)11-12-30(14-22(34)36-16-30)40-29(27,6)25(38-19(3)33)24(28(17,23)5)37-18(2)32/h7-9,13,15,21,23-25H,10-12,14,16H2,1-6H3/t21-,23-,24+,25+,27-,28+,29+,30+/m1/s1 |
| Smiles | CC1=CC[C@H]([C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2(CC[C@]4(O3)CC(=O)OC4)C)C)OC(=O)C)OC(=O)C)C)OC(=O)C5=CN=CC=C5 |
| Nring | 5.0 |
| 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