(19E)-19-ethylidene-7-hydroxy-18-[(2S,3R,4S,5S,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(9),5,7,15-pentaen-14-one
PubChem CID: 5318346
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Inchi Key | HLFHTMXGBVIEBR-FJXDVBLKSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Compound Name | (19E)-19-ethylidene-7-hydroxy-18-[(2S,3R,4S,5S,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(9),5,7,15-pentaen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.195 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 958.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 514.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (19E)-19-ethylidene-7-hydroxy-18-[(2S,3R,4S,5S,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(9),5,7,15-pentaen-14-one |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -2.7537922000000012 |
| Inchi | InChI=1S/C26H30N2O9/c1-2-12-14-8-18-20-13(15-7-11(30)3-4-17(15)27-20)5-6-28(18)24(34)16(14)10-35-25(12)37-26-23(33)22(32)21(31)19(9-29)36-26/h2-4,7,10,14,18-19,21-23,25-27,29-33H,5-6,8-9H2,1H3/b12-2+/t14?,18?,19-,21-,22+,23-,25?,26+/m1/s1 |
| Smiles | C/C=C/1\C2CC3C4=C(CCN3C(=O)C2=COC1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(N4)C=CC(=C6)O |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C26H30N2O9 |
- 1. Outgoing r'ship
FOUND_INto/from Nauclea Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients