Periplocoside C
PubChem CID: 163943
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Periplocoside C, 114828-47-6, 6-[[17-hydroxy-17-[1-[5'-(5-hydroxy-4-methoxy-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]-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, 2H-Pyran-3(6H)-one, 2-(((3beta,20S)-20-((5-((2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy)tetrahydro-4-methoxy-6,9'-dimethylspiro(2H-pyran-2,3'(4'H)-(7H)pyrano(3,4-c)(1,2,5)trioxepin)-7'-yl)oxy)-17-hydroxypregn-5-en-3-yl)oxy)-4-methoxy-6-methy |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[17-hydroxy-17-[1-[5'-(5-hydroxy-4-methoxy-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]-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 | 4.9 |
| Molecular Formula | C49H76O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKQKFNTWEWCEEK-UHFFFAOYSA-N |
| Fcsp3 | 0.8979591836734694 |
| Logs | -5.102 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.232 |
| Compound Name | Periplocoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 920.513 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 920.513 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 921.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.9591122 |
| Inchi | InChI=1S/C49H76O16/c1-25-19-35(53-8)42(51)45(57-25)61-31-13-16-46(6)30(20-31)11-12-32-33(46)14-17-47(7)34(32)15-18-49(47,52)29(5)60-39-22-37-44(27(3)59-39)64-65-48(24-56-37)23-38(55-10)43(28(4)63-48)62-40-21-36(54-9)41(50)26(2)58-40/h11,19,25-29,31-34,36-41,43-45,50,52H,12-18,20-24H2,1-10H3 |
| 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)O)OC)OC)CO7)O)C)C)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients