[(3S,3'R,3aR,6S,6aR)-6a-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3'-(4-hydroxyphenyl)-5,5'-dioxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,2'-oxolane]-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID: 163191301
Connections displayed (default: 10).
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| Topological Polar Surface Area | 240.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,3'R,3aR,6S,6aR)-6a-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3'-(4-hydroxyphenyl)-5,5'-dioxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,2'-oxolane]-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C34H34O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZJTUABWBMICNX-KMUMPUDJSA-N |
| Fcsp3 | 0.4411764705882353 |
| Logs | -2.464 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.438 |
| Compound Name | [(3S,3'R,3aR,6S,6aR)-6a-[(2S,3R,4R,5S,6R)-5-acetyloxy-6-(acetyloxymethyl)-3,4-dihydroxyoxan-2-yl]oxy-3'-(4-hydroxyphenyl)-5,5'-dioxospiro[3,3a-dihydro-2H-furo[3,2-b]furan-6,2'-oxolane]-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 714.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.18 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 714.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.936317447058826 |
| Inchi | InChI=1S/C34H34O17/c1-16(35)44-14-23-29(46-17(2)36)27(41)28(42)31(48-23)51-34-30(24(15-45-34)47-25(39)12-5-18-3-8-20(37)9-4-18)49-32(43)33(34)22(13-26(40)50-33)19-6-10-21(38)11-7-19/h3-12,22-24,27-31,37-38,41-42H,13-15H2,1-2H3/b12-5+/t22-,23-,24+,27-,28-,29-,30-,31+,33-,34-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@]23[C@@H]([C@H](CO2)OC(=O)/C=C/C4=CC=C(C=C4)O)OC(=O)[C@]35[C@H](CC(=O)O5)C6=CC=C(C=C6)O)O)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tylophora Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients