(2R,13R,17R,18S,21Z,35S)-17-(1,2-dihydroxyethyl)-5,6,26,27,31-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.12,10.03,8.013,18.023,28]pentatriaconta-1(32),3,5,7,9,14,21,23(28),24,26,30,33-dodecaene-15,35-dicarboxylic acid
PubChem CID: 101688822
Connections displayed (default: 10).
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| Topological Polar Surface Area | 287.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,13R,17R,18S,21Z,35S)-17-(1,2-dihydroxyethyl)-5,6,26,27,31-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.12,10.03,8.013,18.023,28]pentatriaconta-1(32),3,5,7,9,14,21,23(28),24,26,30,33-dodecaene-15,35-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C35H28O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEPFHQSEYZAOPU-BVUJGAAESA-N |
| Fcsp3 | 0.2 |
| Logs | -4.747 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.854 |
| Compound Name | (2R,13R,17R,18S,21Z,35S)-17-(1,2-dihydroxyethyl)-5,6,26,27,31-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.12,10.03,8.013,18.023,28]pentatriaconta-1(32),3,5,7,9,14,21,23(28),24,26,30,33-dodecaene-15,35-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.133 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.133 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 720.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.47162424615385 |
| Inchi | InChI=1S/C35H28O17/c36-12-22(41)31-32-24(11-25(50-31)33(44)45)51-35(48)17-7-15-9-19(38)20(39)10-16(15)27(28(17)34(46)47)14-2-5-23(21(40)8-14)49-30-13(3-6-26(42)52-32)1-4-18(37)29(30)43/h1-11,22,24,27-28,31-32,36-41,43H,12H2,(H,44,45)(H,46,47)/b6-3-/t22?,24-,27-,28-,31-,32+/m1/s1 |
| Smiles | C1=CC(=C(C2=C1/C=C\C(=O)O[C@H]3[C@@H](C=C(O[C@@H]3C(CO)O)C(=O)O)OC(=O)C4=CC5=CC(=C(C=C5[C@H]([C@@H]4C(=O)O)C6=CC(=C(O2)C=C6)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pellia Epiphylla (Plant) Rel Props:Source_db:cmaup_ingredients