Gelsebanine
PubChem CID: 16086585
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| Compound Synonyms | gelsebanine, (1R,2S,7S,8R,11S)-1'-[[(3R,3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl]methyl]-2-ethenyl-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one, (1R,2S,7S,8R,11S)-1'-(((3R,3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta(b)furan-3-yl)methyl)-2-ethenyl-4-methylspiro(9-oxa-4-azatetracyclo(6.3.1.02,6.05,11)dodecane-7,3'-indole)-2'-one, CHEMBL506584, 911847-81-9 |
|---|---|
| Topological Polar Surface Area | 79.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,7S,8R,11S)-1'-[[(3R,3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl]methyl]-2-ethenyl-4-methylspiro[9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane-7,3'-indole]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C30H36N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTXUXQFNNPLFTD-SEDTUDQNSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.312 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.775 |
| Compound Name | Gelsebanine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.262 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.349287400000002 |
| Inchi | InChI=1S/C30H36N2O5/c1-4-29-14-31(3)25-18-13-36-23(10-20(18)29)30(26(25)29)19-7-5-6-8-21(19)32(28(30)35)11-16-24-17(12-33)15(2)9-22(24)37-27(16)34/h4-8,15-18,20,22-26,33H,1,9-14H2,2-3H3/t15-,16-,17+,18-,20+,22-,23+,24+,25?,26?,29-,30-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@@H]([C@@H]1CO)[C@@H](C(=O)O2)CN3C4=CC=CC=C4[C@]5(C3=O)[C@H]6C[C@@H]7[C@H](CO6)C8C5[C@]7(CN8C)C=C |
| 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