[(2R,4S,8S,9R,10R,13R,17R)-8-acetyloxy-11,13-diethyl-2,14-dihydroxy-16-methoxy-11-azahexacyclo[7.7.2.14,7.01,10.02,7.013,17]nonadecan-19-yl] benzoate
PubChem CID: 6324993
Connections displayed (default: 10).
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| Topological Polar Surface Area | 106.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,4S,8S,9R,10R,13R,17R)-8-acetyloxy-11,13-diethyl-2,14-dihydroxy-16-methoxy-11-azahexacyclo[7.7.2.14,7.01,10.02,7.013,17]nonadecan-19-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C32H43NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YROYERYZKWCGSI-BOHFLZBJSA-N |
| Fcsp3 | 0.75 |
| Logs | -1.09 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.822 |
| Compound Name | [(2R,4S,8S,9R,10R,13R,17R)-8-acetyloxy-11,13-diethyl-2,14-dihydroxy-16-methoxy-11-azahexacyclo[7.7.2.14,7.01,10.02,7.013,17]nonadecan-19-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 553.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 553.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 553.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.878215200000002 |
| Inchi | InChI=1S/C32H43NO7/c1-5-29-17-33(6-2)25-21-14-22(29)32(25,24(38-4)15-23(29)35)31(37)16-20-12-13-30(31,27(21)39-18(3)34)26(20)40-28(36)19-10-8-7-9-11-19/h7-11,20-27,35,37H,5-6,12-17H2,1-4H3/t20-,21+,22+,23?,24?,25+,26?,27-,29-,30?,31-,32?/m0/s1 |
| Smiles | CC[C@]12CN([C@@H]3[C@H]4C[C@H]1C3(C(CC2O)OC)[C@@]5(C[C@@H]6CCC5([C@H]4OC(=O)C)C6OC(=O)C7=CC=CC=C7)O)CC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Bullatifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients