Desacetylvindoline
PubChem CID: 118701145
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| Compound Synonyms | Desacetylvindoline, Vindoline, deacetyl- |
|---|---|
| Topological Polar Surface Area | 82.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,9R,10S,11R,12R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C23H30N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZDKMPOJNYNVYLA-WXBCHJSSSA-N |
| Fcsp3 | 0.6086956521739131 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Desacetylvindoline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.215 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 414.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.768112400000001 |
| Inchi | InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17?,18-,19-,21-,22-,23+/m1/s1 |
| Smiles | CC[C@@]12C=CCN3C1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients