Periplocoside K
PubChem CID: 148049
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| Compound Synonyms | Periplocoside K, 119902-16-8 |
|---|---|
| Topological Polar Surface Area | 303.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 94.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[17-[1-[5'-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4'-methoxy-6',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,2'-oxane]-7-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C68H108O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDCCEOXJPADEMN-UHFFFAOYSA-N |
| Fcsp3 | 0.9264705882352942 |
| Logs | -4.527 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.672 |
| Compound Name | Periplocoside K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1340.71 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1340.71 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1341.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 35.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.599933199999999 |
| Inchi | InChI=1S/C68H108O26/c1-31-23-46(75-11)55(72)63(80-31)87-40-17-20-65(9)39(24-40)15-16-41-42(65)18-21-66(10)43(41)19-22-68(66,74)38(8)86-52-28-48-61(36(6)84-52)93-94-67(30-79-48)29-49(77-13)60(37(7)92-67)90-51-26-45(70)57(33(3)82-51)88-50-25-44(69)58(34(4)81-50)89-53-27-47(76-12)59(35(5)83-53)91-64-56(73)62(78-14)54(71)32(2)85-64/h15,23,31-38,40-45,47-54,56-64,69-71,73-74H,16-22,24-30H2,1-14H3 |
| Smiles | CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC7C(C(O6)C)OOC8(CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1C(C(C(C(O1)C)O)OC)O)OC)O)O)OC)CO7)O)C)C)OC |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients