(1S,8S,10S,11R,12S,13S)-4,11-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-3,12,13-triol
PubChem CID: 162986198
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 91.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | XSFZFSOPRBJQAU-AMTPKYOQSA-N |
| Fcsp3 | 0.6842105263157895 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | (1S,8S,10S,11R,12S,13S)-4,11-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-3,12,13-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 363.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.168 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 363.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,8S,10S,11R,12S,13S)-4,11-dimethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-triene-3,12,13-triol |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -2.113011230769231 |
| Inchi | InChI=1S/C19H25NO6/c1-20-7-6-17-8-11(21)16(23)19(25-3)18(17,20)9-13(26-19)10-4-5-12(24-2)15(22)14(10)17/h4-5,11,13,16,21-23H,6-9H2,1-3H3/t11-,13-,16-,17-,18-,19-/m0/s1 |
| Smiles | CN1CC[C@@]23[C@]14C[C@@H](C5=C2C(=C(C=C5)OC)O)O[C@]4([C@H]([C@H](C3)O)O)OC |
| Xlogp | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C19H25NO6 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Hernandifolia (Plant) Rel Props:Source_db:cmaup_ingredients