14Alpha-hydroxygelsamydine
PubChem CID: 44559138
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| Compound Synonyms | 14alpha-hydroxygelsamydine, (1S,2S,4S,7R,8S,11R)-6-((2R)-1-((3S,3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta(b)furan-3-yl)propan-2-yl)-11-hydroxy-1'-methoxyspiro(10-oxa-5-azatricyclo(5.3.1.04,8)undec-5-ene-2,3'-indole)-2'-one, (1S,2S,4S,7R,8S,11R)-6-[(2R)-1-[(3S,3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl]propan-2-yl]-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one, 14a-Hydroxygelsamydine, CHEMBL510608 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,4S,7R,8S,11R)-6-[(2R)-1-[(3S,3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl]propan-2-yl]-11-hydroxy-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C29H36N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBVXQOVXUHPFED-QNMYMKJASA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -4.505 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.737 |
| Compound Name | 14Alpha-hydroxygelsamydine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.252 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 524.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.59764890526316 |
| Inchi | InChI=1S/C29H36N2O7/c1-13-9-21-22(16(13)11-32)15(27(34)38-21)8-14(2)24-23-17-12-37-26(25(23)33)29(10-19(17)30-24)18-6-4-5-7-20(18)31(36-3)28(29)35/h4-7,13-17,19,21-23,25-26,32-33H,8-12H2,1-3H3/t13-,14+,15-,16+,17+,19-,21-,22+,23+,25+,26+,29-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@@H]([C@@H]1CO)[C@@H](C(=O)O2)C[C@@H](C)C3=N[C@H]4C[C@@]5([C@H]6[C@@H]([C@@H]3[C@@H]4CO6)O)C7=CC=CC=C7N(C5=O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients