(13S,14E,15S)-14-ethylidene-4,22-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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: 21575881
Connections displayed (default: 10).
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| Topological Polar Surface Area | 211.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (13S,14E,15S)-14-ethylidene-4,22-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 | 0.4 |
| Molecular Formula | C32H36O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DLYOKZZUSFCIKC-WZLAJBPLSA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.117 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.125 |
| Compound Name | (13S,14E,15S)-14-ethylidene-4,22-dihydroxy-15-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 | 644.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.211 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 644.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0585246782608735 |
| Inchi | InChI=1S/C32H36O14/c1-2-19-20-12-26(36)41-10-9-16-3-8-22(34)24(11-16)44-18-6-4-17(5-7-18)23(35)15-42-30(40)21(20)14-43-31(19)46-32-29(39)28(38)27(37)25(13-33)45-32/h2-8,11,14,20,23,25,27-29,31-35,37-39H,9-10,12-13,15H2,1H3/b19-2+/t20-,23?,25+,27+,28-,29+,31-,32-/m0/s1 |
| Smiles | C/C=C/1\[C@@H]2CC(=O)OCCC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)C(COC(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients