Acetylanonamine
PubChem CID: 6441254
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| Compound Synonyms | Acetylanonamine, 138079-62-6, [(2E)-2-[(1R,6R,7R,11Z)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate, 4,8-Secosenecionan-8,11,16-trione, 21-(acetyloxy)-12-hydroxy-4-methyl-, (15E)- |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2E)-2-[(1R,6R,7R,11Z)-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-4-ylidene]ethyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C21H29NO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VSDQPXFTDJVJID-BCPVGGSJSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -1.782 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.834 |
| Compound Name | Acetylanonamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 423.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 423.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 423.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.733664400000001 |
| Inchi | InChI=1S/C21H29NO8/c1-13-11-15(7-10-28-14(2)23)19(25)30-17-6-9-22(4)8-5-16(18(17)24)12-29-20(26)21(13,3)27/h5,7,13,17,27H,6,8-12H2,1-4H3/b15-7+,16-5-/t13-,17-,21-/m1/s1 |
| Smiles | C[C@@H]1C/C(=C\COC(=O)C)/C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients