methyl (4R,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3R,5S)-3-hydroxy-2-methyl-5-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentyl]methoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
PubChem CID: 162877005
Connections displayed (default: 10).
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| Topological Polar Surface Area | 281.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | methyl (4R,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3R,5S)-3-hydroxy-2-methyl-5-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentyl]methoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C33H52O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LQGIUKGEJMQURS-KXHDFOTPSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -2.098 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.005 |
| Compound Name | methyl (4R,5E,6S)-5-ethylidene-4-[2-[[(1S,2R,3R,5S)-3-hydroxy-2-methyl-5-[(2S)-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]cyclopentyl]methoxy]-2-oxoethyl]-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 736.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.315 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 736.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.9311182000000022 |
| Inchi | InChI=1S/C33H52O18/c1-5-15-17(19(30(44)45-4)12-48-31(15)51-33-29(43)27(41)25(39)22(9-35)50-33)7-23(37)46-11-18-14(3)20(36)6-16(18)13(2)10-47-32-28(42)26(40)24(38)21(8-34)49-32/h5,12-14,16-18,20-22,24-29,31-36,38-43H,6-11H2,1-4H3/b15-5+/t13-,14-,16+,17-,18-,20-,21-,22+,24-,25+,26+,27-,28-,29+,31+,32-,33-/m1/s1 |
| Smiles | C/C=C/1\[C@H](C(=CO[C@H]1O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OC[C@@H]3[C@H]([C@@H](C[C@H]3[C@H](C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Succirubra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients