[(2R,3S,4S,5R,6R)-6-[[(3aR,4S,6E,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate
PubChem CID: 101701130
Connections displayed (default: 10).
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| Topological Polar Surface Area | 189.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(3aR,4S,6E,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C29H34O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGDUYKZDYOOZLX-IPTIBXCDSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -2.948 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.522 |
| Compound Name | [(2R,3S,4S,5R,6R)-6-[[(3aR,4S,6E,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 574.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 574.205 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 574.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.626882482926831 |
| Inchi | InChI=1S/C29H34O12/c1-15-24-20(32)9-17(12-30)3-2-4-18(10-21(24)40-28(15)37)13-39-29-27(36)26(35)25(34)22(41-29)14-38-23(33)11-16-5-7-19(31)8-6-16/h3,5-8,10,12,20-22,24-27,29,31-32,34-36H,1-2,4,9,11,13-14H2/b17-3+,18-10-/t20-,21+,22+,24+,25+,26-,27+,29+/m0/s1 |
| Smiles | C=C1[C@@H]2[C@H](C/C(=C\CC/C(=C/[C@H]2OC1=O)/CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC4=CC=C(C=C4)O)O)O)O)/C=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sonchus Asper (Plant) Rel Props:Source_db:cmaup_ingredients