(5R,13R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,18-diol
PubChem CID: 5321616
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5R,13R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,18-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C20H27NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYGZDEFJEWISCO-HDTSTAKGSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.469 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.818 |
| Compound Name | (5R,13R,18R)-5-methyl-12-methylidene-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadec-6-ene-13,18-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 313.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 313.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4952342 |
| Inchi | InChI=1S/C20H27NO2/c1-11-12-8-13-15-19-6-3-5-17(2,10-21-15)14(19)4-7-18(13,16(11)22)20(19,23)9-12/h10,12-16,22-23H,1,3-9H2,2H3/t12?,13?,14?,15?,16-,17+,18?,19?,20+/m1/s1 |
| Smiles | C[C@@]12CCCC34C1CCC56[C@]3(CC(CC5C4N=C2)C(=C)[C@H]6O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients