[(1S,12S,13R,16S,17S,18R)-17-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl acetate
PubChem CID: 21577247
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| Topological Polar Surface Area | 63.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,12S,13R,16S,17S,18R)-17-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | True |
| Molecular Formula | C23H30N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NCFQVHAJAFNGJL-AWOPCWGTSA-N |
| Fcsp3 | 0.6086956521739131 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(1S,12S,13R,16S,17S,18R)-17-hydroxy-3,16,20-trimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.221 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 398.221 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.476373772413795 |
| Inchi | InChI=1S/C23H30N2O4/c1-13-23(27,12-29-14(2)26)18-10-21-22-16(9-20(24(21)3)17(18)11-28-13)15-7-5-6-8-19(15)25(22)4/h5-8,13,17-18,20-21,27H,9-12H2,1-4H3/t13-,17+,18+,20-,21-,23-/m0/s1 |
| Smiles | C[C@H]1[C@]([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3C)C5=CC=CC=C5N4C)(COC(=O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients