14Alpha-hydroxyelegansamine
PubChem CID: 44559137
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| Compound Synonyms | 14alpha-hydroxyelegansamine, (1S,2S,4S,7R,8S,11R)-6-((2S)-1-((4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta(c)pyran-4-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-[(2S)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-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, CHEMBL508172 |
|---|---|
| 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-[(2S)-1-[(4R,4aS,5S,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-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 | CGMCRGNWBLGDNB-MVMPACMCSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -4.399 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.729 |
| Compound Name | 14Alpha-hydroxyelegansamine |
| 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 | -3.6636489052631593 |
| Inchi | InChI=1S/C29H36N2O7/c1-13-9-21(32)22-15(27(34)38-11-16(13)22)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]([C@H]2[C@@H]1COC(=O)[C@@H]2C[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)O |
| 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