(1R,8S,10S,11R,12S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-13,16-dione
PubChem CID: 91895295
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| Topological Polar Surface Area | 83.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,8S,10S,11R,12S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-13,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C21H25NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UMLCCHVXIGOAFZ-CARQKBIPSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -4.2 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.115 |
| Compound Name | (1R,8S,10S,11R,12S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-13,16-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 403.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 403.163 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 403.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1547756482758635 |
| Inchi | InChI=1S/C21H25NO7/c1-22-15(24)10-19-8-12(23)18(27-4)21(28-5)20(19,22)9-14(29-21)11-6-7-13(25-2)17(26-3)16(11)19/h6-7,14,18H,8-10H2,1-5H3/t14-,18-,19+,20-,21-/m0/s1 |
| Smiles | CN1C(=O)C[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)OC)O[C@]4([C@H](C(=O)C3)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients