Kihadanin B
PubChem CID: 156766
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Kihadanin B, 73793-68-7, (1R,2R,4S,7R,8S,11R,12R,18R)-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione, Khadanin B, DTXSID80994771, AKOS040761953, FS-7784, DA-64742, Oxireno(4,4a)-2-benzopyrano(6,5-g)(2)benzoxepin-3,5,9(3aH,4bH,6H)-trione,1-(2,5-dihydro-5-hydroxy-2-oxo-3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, (1R,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-, HY-122959, CS-0090718, (1R,2R,4S,7R,8S,11R,12R,18R)-7-(5-hydroxy-2-oxo-5H-furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0(2),?.0(2),?.0(1)(2),(1)?]icos-13-ene-5,15,20-trione, 8-(5-Hydroxy-2-oxo-2,5-dihydrofuran-3-yl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4',5']pyrano[4',3':5,6]naphtho[2,1-c]oxepine-3,10,12(1H,5aH,10aH)-trione |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,4S,7R,8S,11R,12R,18R)-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C26H30O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LUSHRJRLUBDDTB-KNQGVANASA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.245 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.301 |
| Compound Name | Kihadanin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9559054000000016 |
| Inchi | InChI=1S/C26H30O9/c1-22(2)14-11-15(27)25(5)13(23(14,3)8-7-16(28)34-22)6-9-24(4)18(12-10-17(29)32-20(12)30)33-21(31)19-26(24,25)35-19/h7-8,10,13-14,17-19,29H,6,9,11H2,1-5H3/t13-,14+,17?,18+,19-,23-,24+,25+,26-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(OC6=O)O)C)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients