(1S,12S,13R,16S,17S,18R)-17-(hydroxymethyl)-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-ol
PubChem CID: 21577242
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 57.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | ZJGGZXMRMJYVBP-GPJQPRJGSA-N |
| Fcsp3 | 0.6190476190476191 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Compound Name | (1S,12S,13R,16S,17S,18R)-17-(hydroxymethyl)-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-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,12S,13R,16S,17S,18R)-17-(hydroxymethyl)-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-ol |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.0151430461538467 |
| Inchi | InChI=1S/C21H28N2O3/c1-12-21(25,11-24)16-9-19-20-14(8-18(22(19)2)15(16)10-26-12)13-6-4-5-7-17(13)23(20)3/h4-7,12,15-16,18-19,24-25H,8-11H2,1-3H3/t12-,15+,16+,18-,19-,21-/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)(CO)O |
| Xlogp | 1.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H28N2O3 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients