(2R,3R,4S,5S,6S,8R,13R,17R,18S)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-14-ene-4,8,9,16,18-pentol
PubChem CID: 24883831
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| Compound Synonyms | 132160-37-3, DTXSID00927561, 20-Ethyl-16-methoxy-4-methylaconit-2-ene-1,6,7,8,14-pentol |
|---|---|
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4S,5S,6S,8R,13R,17R,18S)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-14-ene-4,8,9,16,18-pentol |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C22H33NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTGBDZOZFYXFTM-YALHGABZSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.049 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.591 |
| Compound Name | (2R,3R,4S,5S,6S,8R,13R,17R,18S)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-14-ene-4,8,9,16,18-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 407.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 407.231 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 407.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5352434000000001 |
| Inchi | InChI=1S/C22H33NO6/c1-4-23-9-19(2)6-5-13(24)21-11-7-10-12(29-3)8-20(27,14(11)15(10)25)22(28,18(21)23)17(26)16(19)21/h5-6,10-18,24-28H,4,7-9H2,1-3H3/t10-,11-,12+,13?,14-,15+,16-,17+,18?,19+,20-,21?,22?/m1/s1 |
| Smiles | CCN1C[C@@]2(C=CC(C34[C@@H]2[C@@H](C(C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)O)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthospermum Glabratum (Plant) Rel Props:Source_db:cmaup_ingredients