19-epi-Voacristine hydroxyindolenine
PubChem CID: 44566748
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| Compound Synonyms | CHEMBL460120, 19-epi-Voacristine hydroxyindolenine |
|---|---|
| Topological Polar Surface Area | 91.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1S,10R,15S,17S,18S)-10-hydroxy-17-[(1R)-1-hydroxyethyl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H28N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MMANMJCGIGNJGH-PMELCEAWSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.643 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.503 |
| Compound Name | 19-epi-Voacristine hydroxyindolenine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.2 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.986948448275862 |
| Inchi | InChI=1S/C22H28N2O5/c1-12(25)15-8-13-10-21(20(26)29-3)18(15)24(11-13)7-6-22(27)16-9-14(28-2)4-5-17(16)23-19(21)22/h4-5,9,12-13,15,18,25,27H,6-8,10-11H2,1-3H3/t12-,13+,15-,18+,21+,22-/m1/s1 |
| Smiles | C[C@H]([C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CC[C@@]4(C3=NC5=C4C=C(C=C5)OC)O)C(=O)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Calcarea (Plant) Rel Props:Source_db:cmaup_ingredients