Periplocoside O
PubChem CID: 196729
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| Compound Synonyms | Periplocoside O, 116709-67-2, 6-[[17-hydroxy-17-[1-[5-hydroxy-4-(methoxymethoxy)-6-methyloxan-2-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-((2,6-dideoxy-3-O-(methoxymethyl)-beta-D-arabino-hexopyranosyl)oxy)-17-hydroxypregn-5-en-3-yl)oxy)-4-methoxy-6-methyl-, DTXSID60922133, REA70967, 17-Hydroxy-3-[(4-methoxy-6-methyl-3-oxo-3,6-dihydro-2H-pyran-2-yl)oxy]pregn-5-en-20-yl 2,6-dideoxy-3-O-(methoxymethyl)hexopyranoside |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[[17-hydroxy-17-[1-[5-hydroxy-4-(methoxymethoxy)-6-methyloxan-2-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 | 4.3 |
| Molecular Formula | C36H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPDVJOHDZLWTNG-UHFFFAOYSA-N |
| Fcsp3 | 0.8611111111111112 |
| Logs | -6.742 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.788 |
| Compound Name | Periplocoside O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 648.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.009270800000001 |
| Inchi | InChI=1S/C36H56O10/c1-20-16-28(41-7)32(38)33(43-20)46-24-10-13-34(4)23(17-24)8-9-25-26(34)11-14-35(5)27(25)12-15-36(35,39)22(3)45-30-18-29(42-19-40-6)31(37)21(2)44-30/h8,16,20-22,24-27,29-31,33,37,39H,9-15,17-19H2,1-7H3 |
| Smiles | CC1C=C(C(=O)C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5(C(C)OC6CC(C(C(O6)C)O)OCOC)O)C)C)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients