(1S,4R,5S,17R,19S,20R)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraene-3,14-dione
PubChem CID: 11520418
Connections displayed (default: 10).
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| Topological Polar Surface Area | 261.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,4R,5S,17R,19S,20R)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraene-3,14-dione |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C32H36O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QOIOXLKARYNOJQ-DGUITQJSSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.594 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.37 |
| Compound Name | (1S,4R,5S,17R,19S,20R)-8,20-dihydroxy-19-(hydroxymethyl)-5-(4-hydroxyphenyl)-7,9-dimethoxy-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,15,18-trioxatetracyclo[15.2.1.04,13.06,11]icosa-6,8,10,12-tetraene-3,14-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.195 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 692.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.072287089795921 |
| Inchi | InChI=1S/C32H36O17/c1-43-16-8-13-7-15-21(19(12-3-5-14(35)6-4-12)20(13)27(44-2)23(16)37)30(42)47-28-24(38)18(10-45-29(15)41)48-32(28,11-34)49-31-26(40)25(39)22(36)17(9-33)46-31/h3-8,17-19,21-22,24-26,28,31,33-40H,9-11H2,1-2H3/t17-,18-,19+,21+,22-,24-,25+,26-,28+,31-,32+/m1/s1 |
| Smiles | COC1=C(C(=C2[C@@H]([C@@H]3C(=CC2=C1)C(=O)OC[C@@H]4[C@H]([C@@H]([C@](O4)(CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC3=O)O)C6=CC=C(C=C6)O)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Paniculatus (Plant) Rel Props:Source_db:cmaup_ingredients