[(1Z,3S,3aS,5R,7S,7aS)-4-(azidomethyl)-1-ethylidene-4-hydroxy-3-(2-methylbutanoyloxy)-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate
PubChem CID: 162675971
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| Compound Synonyms | CHEMBL4797917 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1Z,3S,3aS,5R,7S,7aS)-4-(azidomethyl)-1-ethylidene-4-hydroxy-3-(2-methylbutanoyloxy)-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C26H39N3O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXQUGMFUJRMQJP-YBTUBKPTSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.513 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.957 |
| Compound Name | [(1Z,3S,3aS,5R,7S,7aS)-4-(azidomethyl)-1-ethylidene-4-hydroxy-3-(2-methylbutanoyloxy)-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 489.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 489.284 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 489.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.910700600000001 |
| Inchi | InChI=1S/C26H39N3O6/c1-8-15(6)11-20(30)34-19-12-18(14(4)5)21-17(10-3)23(31)24(35-25(32)16(7)9-2)22(21)26(19,33)13-28-29-27/h10-11,14,16,18-19,21-22,24,33H,8-9,12-13H2,1-7H3/b15-11+,17-10-/t16?,18-,19+,21-,22-,24-,26?/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H]2[C@H]([C@@H](C[C@H](C2(CN=[N+]=[N-])O)OC(=O)/C=C(\C)/CC)C(C)C)/C(=C/C)/C1=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tussilago Farfara (Plant) Rel Props:Source_db:cmaup_ingredients