(1S,4E,6R,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-17,18-dimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,12-diene-3,22-dione
PubChem CID: 162955063
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4E,6R,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-17,18-dimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,12-diene-3,22-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C28H35NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WHFRGAGFFDXGCA-IZYCEXTPSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.198 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.797 |
| Compound Name | (1S,4E,6R,12E,14S,15S,17R,18S,19S,20S)-20-benzyl-6-hydroxy-17,18-dimethyl-2,16-dioxa-21-azatetracyclo[12.8.0.01,19.015,17]docosa-4,12-diene-3,22-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 465.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 465.252 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 465.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.516146235294119 |
| Inchi | InChI=1S/C28H35NO5/c1-18-24-22(17-19-11-7-6-8-12-19)29-26(32)28(24)21(25-27(18,2)34-25)14-10-5-3-4-9-13-20(30)15-16-23(31)33-28/h6-8,10-12,14-16,18,20-22,24-25,30H,3-5,9,13,17H2,1-2H3,(H,29,32)/b14-10+,16-15+/t18-,20+,21-,22-,24-,25-,27+,28+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C/CCCCC[C@H](/C=C/C(=O)O3)O)[C@H]4[C@@]1(O4)C)CC5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalea Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hymenocallis Arenicola (Plant) Rel Props:Source_db:cmaup_ingredients