(1R,11R,13S)-17-methoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene-11,16-diol
PubChem CID: 163067130
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| Topological Polar Surface Area | 89.4 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,11R,13S)-17-methoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene-11,16-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C19H19NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NFGXPXULMFBCLB-ZIFCJYIRSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.417 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.722 |
| Compound Name | (1R,11R,13S)-17-methoxy-6,8,12-trioxa-22-azapentacyclo[11.9.0.02,10.05,9.014,19]docosa-2(10),3,5(9),14,16,18-hexaene-11,16-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 357.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 357.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0808828615384627 |
| Inchi | InChI=1S/C19H19NO6/c1-23-14-6-9-4-5-20-16-10-2-3-13-18(25-8-24-13)15(10)19(22)26-17(16)11(9)7-12(14)21/h2-3,6-7,16-17,19-22H,4-5,8H2,1H3/t16-,17+,19-/m1/s1 |
| Smiles | COC1=C(C=C2[C@H]3[C@@H](C4=C([C@@H](O3)O)C5=C(C=C4)OCO5)NCCC2=C1)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients