(1R,19R)-19-ethenyl-16-hydroxy-18-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,20-hexaen-14-one
PubChem CID: 5320026
Connections displayed (default: 10).
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| Topological Polar Surface Area | 165.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,19R)-19-ethenyl-16-hydroxy-18-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,20-hexaen-14-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Is Pains | True |
| Molecular Formula | C26H28N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBOINZVFMANTIG-DHQDYJFDSA-N |
| Fcsp3 | 0.4230769230769231 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (1R,19R)-19-ethenyl-16-hydroxy-18-[(2S,4S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,20-hexaen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.179 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 512.179 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3619930000000005 |
| Inchi | InChI=1S/C26H28N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(33)18(14)24(34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-6,9,11,16-17,20-22,25-27,29-32,34H,1,7-8,10H2/t11-,16-,17-,20?,21+,22?,25?,26+/m1/s1 |
| Smiles | C=C[C@H]1C(OC(=C2C1=C[C@@H]3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O)O[C@H]6C([C@H](C([C@H](O6)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nauclea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients