[(1S)-3-methoxy-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaen-1-yl]methanol
PubChem CID: 163022618
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-3-methoxy-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaen-1-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C21H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ODORZBJGKOVJDO-OAQYLSRUSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.137 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.689 |
| Compound Name | [(1S)-3-methoxy-5,7,18,20-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-2,4(8),9,15,17(21),22-hexaen-1-yl]methanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 383.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 383.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.718922857142858 |
| Inchi | InChI=1S/C21H21NO6/c1-24-20-18-12(4-17-19(20)28-11-27-17)2-3-22-8-14-6-16-15(25-10-26-16)5-13(14)7-21(18,22)9-23/h4-6,23H,2-3,7-11H2,1H3/t21-/m1/s1 |
| Smiles | COC1=C2C(=CC3=C1OCO3)CCN4[C@]2(CC5=CC6=C(C=C5C4)OCO6)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ebeiensis (Plant) Rel Props:Source_db:cmaup_ingredients