Clethroidoside H
PubChem CID: 56601863
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| Compound Synonyms | Clethroidoside H, CHEBI:69608, DTXSID001132993, Q27137951, 1,30-di-O-beta-D-glucopyranosyl-2alpha,3beta,21beta,30-tetraahydroxyurs-9(11),12-diene, (2alpha,3beta,21beta)-21-(beta-D-glucopyranosyloxy)-2,3-dihydroxyursa-9(11),12-dien-30-yl beta-D-glucopyranoside, 1335200-71-9, I(2)-D-Glucopyranoside, (2I+/-,3I(2),21I(2))-2,3-dihydroxyursa-9(11),12-diene-21,30-diyl bis- |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,2R,3S,4aS,6aR,6bS,8aR,10R,11R,12aS,14bR)-10,11-dihydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C42H68O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOEPYBMXSPYIEP-ZBIJTGLSSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.112 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.109 |
| Compound Name | Clethroidoside H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 796.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 796.461 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 797.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5793504000000045 |
| Inchi | InChI=1S/C42H68O14/c1-19-20(18-53-36-33(50)31(48)29(46)24(16-43)55-36)23(54-37-34(51)32(49)30(47)25(17-44)56-37)15-39(4)12-13-41(6)21(28(19)39)8-9-27-40(5)14-22(45)35(52)38(2,3)26(40)10-11-42(27,41)7/h8-9,19-20,22-26,28-37,43-52H,10-18H2,1-7H3/t19-,20-,22+,23-,24+,25+,26-,28-,29+,30+,31-,32-,33+,34+,35-,36+,37+,39-,40-,41+,42+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H](C[C@]2([C@@H]1C3=CC=C4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients