Periplocoside J
PubChem CID: 148050
Connections displayed (default: 10).
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| Compound Synonyms | Periplocoside J, 119902-15-7 |
|---|---|
| Topological Polar Surface Area | 278.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 84.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[6-[6-[6-[7-[1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-4'-methoxy-2',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C61H100O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCVQFAPCJAFZOC-UHFFFAOYSA-N |
| Fcsp3 | 0.9672131147540984 |
| Logs | -4.632 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.603 |
| Compound Name | Periplocoside J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1200.67 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1200.67 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1201.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.267577599999997 |
| Inchi | InChI=1S/C61H100O23/c1-28-49(65)56(70-12)50(66)57(76-28)81-53-31(4)74-48(24-42(53)68-10)79-52-30(3)72-45(22-40(52)63)78-51-29(2)73-46(23-41(51)64)80-54-33(6)82-60(26-44(54)69-11)27-71-43-25-47(75-32(5)55(43)83-84-60)77-34(7)61(67)20-17-39-37-14-13-35-21-36(62)15-18-58(35,8)38(37)16-19-59(39,61)9/h13,28-34,36-57,62-67H,14-27H2,1-12H3 |
| Smiles | CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(CC4O)OC5C(OC6(CC5OC)COC7CC(OC(C7OO6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)O)OC)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients