(3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-N-cycloheptyl-10-methoxy-1-oxo-3a,4,5,10b-tetrahydro-3H-[2]benzofuro[5,4-f][1,3]benzodioxole-4-carboxamide
PubChem CID: 71451062
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| Compound Synonyms | CHEMBL2147051 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-N-cycloheptyl-10-methoxy-1-oxo-3a,4,5,10b-tetrahydro-3H-[2]benzofuro[5,4-f][1,3]benzodioxole-4-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C29H31NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSDVCWPJFFHRKK-MLHDVUGYSA-N |
| Fcsp3 | 0.5172413793103449 |
| Logs | -4.132 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.629 |
| Compound Name | (3aS,4R,5R,10bS)-5-(1,3-benzodioxol-5-yl)-N-cycloheptyl-10-methoxy-1-oxo-3a,4,5,10b-tetrahydro-3H-[2]benzofuro[5,4-f][1,3]benzodioxole-4-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 521.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 521.205 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 521.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.086293410526318 |
| Inchi | InChI=1S/C29H31NO8/c1-33-27-23-17(11-21-26(27)38-14-37-21)22(15-8-9-19-20(10-15)36-13-35-19)24(18-12-34-29(32)25(18)23)28(31)30-16-6-4-2-3-5-7-16/h8-11,16,18,22,24-25H,2-7,12-14H2,1H3,(H,30,31)/t18-,22+,24-,25-/m0/s1 |
| Smiles | COC1=C2[C@@H]3[C@@H](COC3=O)[C@@H]([C@@H](C2=CC4=C1OCO4)C5=CC6=C(C=C5)OCO6)C(=O)NC7CCCCCC7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cleistanthus Indochinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all