Crinan-11-one, 1,2-epoxy-3,7-dimethoxy-, (1beta,2beta,3alpha)-
PubChem CID: 628992
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| Compound Synonyms | NSCVOKLFDCICAT-UHFFFAOYSA-N, Crinan-11-one, 1,2-epoxy-3,7-dimethoxy-, (1.beta.,2.beta.,3.alpha.)-, 2H,5H-4,10b-Ethano[1,3]dioxolo[4,5-j]oxireno[a]phenanthridine, crinan-11-one deriv. |
|---|---|
| Topological Polar Surface Area | 69.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,15-dimethoxy-5,7,17-trioxa-12-azahexacyclo[10.6.2.01,13.02,10.04,8.016,18]icosa-2,4(8),9-trien-19-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C18H19NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NSCVOKLFDCICAT-UHFFFAOYSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -1.698 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.024 |
| Compound Name | Crinan-11-one, 1,2-epoxy-3,7-dimethoxy-, (1beta,2beta,3alpha)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 345.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 345.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3795762000000003 |
| Inchi | InChI=1S/C18H19NO6/c1-21-10-4-12-18(17-16(10)25-17)9-3-11-15(24-7-23-11)14(22-2)8(9)5-19(12)6-13(18)20/h3,10,12,16-17H,4-7H2,1-2H3 |
| Smiles | COC1CC2C3(C4C1O4)C(=O)CN2CC5=C(C6=C(C=C35)OCO6)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients