(1S,4Z,7S,8R,9R,10R,11S,17R,19E,21S,22S,24S,25S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide
PubChem CID: 163034525
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 185.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,4Z,7S,8R,9R,10R,11S,17R,19E,21S,22S,24S,25S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C38H46N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYWWYGXERSNBPU-GWNQSWEGSA-N |
| Fcsp3 | 0.5263157894736842 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (1S,4Z,7S,8R,9R,10R,11S,17R,19E,21S,22S,24S,25S,26S)-26-benzyl-8,9,22-trihydroxy-11-methoxy-17,24-dimethyl-23-methylidene-3,13,28-trioxo-2-oxa-27-azapentacyclo[19.7.0.01,25.06,12.07,10]octacosa-4,6(12),19-triene-7-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.32 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 674.32 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 674.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.507216444897963 |
| Inchi | InChI=1S/C38H46N2O9/c1-19-10-8-14-24-31(43)21(3)20(2)29-25(18-22-12-6-5-7-13-22)40-36(47)38(24,29)49-27(42)17-16-23-28(26(41)15-9-11-19)33(48-4)30-32(44)34(45)37(23,30)35(39)46/h5-8,12-14,16-17,19-20,24-25,29-34,43-45H,3,9-11,15,18H2,1-2,4H3,(H2,39,46)(H,40,47)/b14-8+,17-16-/t19-,20+,24-,25-,29-,30+,31+,32+,33+,34-,37+,38+/m0/s1 |
| Smiles | C[C@@H]1CCCC(=O)C2=C(/C=C\C(=O)O[C@]34[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]3[C@@H](NC4=O)CC5=CC=CC=C5)C)O)[C@]6([C@@H]([C@@H]2OC)[C@H]([C@@H]6O)O)C(=O)N |
| 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