Periplocoside B
PubChem CID: 163974
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Periplocoside B, 115743-49-2, 6-[[17-hydroxy-17-[1-[5'-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-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-4-O-(2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)-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, 2H-Pyran-3(6H)-one, 2-(((3beta,20S)-20-((5-((2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)-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' |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 75.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[17-hydroxy-17-[1-[5'-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-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 | 5.3 |
| Molecular Formula | C56H88O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPSOSXGOHMUVDT-UHFFFAOYSA-N |
| Fcsp3 | 0.9107142857142856 |
| Logs | -5.183 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.506 |
| Compound Name | Periplocoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1064.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1064.59 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 1065.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.9195662 |
| Inchi | InChI=1S/C56H88O19/c1-28-21-39(60-9)48(58)52(65-28)70-35-15-18-53(7)34(22-35)13-14-36-37(53)16-19-54(8)38(36)17-20-56(54,59)33(6)69-44-25-42-51(31(4)68-44)74-75-55(27-64-42)26-43(63-12)50(32(5)73-55)72-46-24-41(62-11)49(30(3)67-46)71-45-23-40(61-10)47(57)29(2)66-45/h13,21,28-33,35-38,40-47,49-52,57,59H,14-20,22-27H2,1-12H3 |
| 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)O)OC)OC)OC)CO7)O)C)C)OC |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients