(13S,14E,15S)-15-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-ethylidene-4-hydroxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione
PubChem CID: 100926586
Connections displayed (default: 10).
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| Topological Polar Surface Area | 270.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (13S,14E,15S)-15-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-ethylidene-4-hydroxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C38H46O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSKJIGQLAWRQNO-LOBGWSGCSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.174 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.202 |
| Compound Name | (13S,14E,15S)-15-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-ethylidene-4-hydroxy-2,10,16,20-tetraoxatetracyclo[21.2.2.13,7.013,18]octacosa-1(25),3,5,7(28),17,23,26-heptaene-11,19-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 790.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 790.268 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 790.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.429733028571433 |
| Inchi | InChI=1S/C38H46O18/c1-2-21-22-14-28(42)49-11-10-19-5-8-24(41)25(13-19)52-20-6-3-18(4-7-20)9-12-50-35(48)23(22)17-51-36(21)56-38-33(47)34(30(44)27(16-40)54-38)55-37-32(46)31(45)29(43)26(15-39)53-37/h2-8,13,17,22,26-27,29-34,36-41,43-47H,9-12,14-16H2,1H3/b21-2+/t22-,26+,27+,29+,30+,31-,32+,33+,34-,36-,37-,38-/m0/s1 |
| Smiles | C/C=C/1\[C@@H]2CC(=O)OCCC3=CC(=C(C=C3)O)OC4=CC=C(CCOC(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C=C4 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients