6-[1-[4-(Hydroxymethyl)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one
PubChem CID: 5317540
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[1-[4-(hydroxymethyl)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C29H36N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RYYFGGXCSSVYIZ-UHFFFAOYSA-N |
| Fcsp3 | 0.6896551724137931 |
| Logs | -6.376 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.231 |
| Compound Name | 6-[1-[4-(Hydroxymethyl)-5-methyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl]propan-2-yl]-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.257 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.112713000000002 |
| Inchi | InChI=1S/C29H36N2O6/c1-14-9-23-25(18(14)12-32)17(27(33)37-23)8-15(2)26-16-10-24-29(11-21(30-26)19(16)13-36-24)20-6-4-5-7-22(20)31(35-3)28(29)34/h4-7,14-19,21,23-25,32H,8-13H2,1-3H3 |
| Smiles | CC1CC2C(C1CO)C(C(=O)O2)CC(C)C3=NC4CC5(C6CC3C4CO6)C7=CC=CC=C7N(C5=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients