5-[(1R,2R)-2-carboxy-3-[(2S,3S,4S,5S)-3-[(3S,4R)-3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxy-2-(carboxymethyl)-5-hydroxyoxan-4-yl]oxycarbonyl-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl]-6-oxopyran-2-carboxylic acid
PubChem CID: 101231536
Connections displayed (default: 10).
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| Topological Polar Surface Area | 379.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 5-[(1R,2R)-2-carboxy-3-[(2S,3S,4S,5S)-3-[(3S,4R)-3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxy-2-(carboxymethyl)-5-hydroxyoxan-4-yl]oxycarbonyl-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl]-6-oxopyran-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C43H34O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMWRMZUOUIDYCS-ARUDPIHHSA-N |
| Fcsp3 | 0.2325581395348837 |
| Logs | -5.287 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.597 |
| Compound Name | 5-[(1R,2R)-2-carboxy-3-[(2S,3S,4S,5S)-3-[(3S,4R)-3-carboxy-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydronaphthalene-2-carbonyl]oxy-2-(carboxymethyl)-5-hydroxyoxan-4-yl]oxycarbonyl-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl]-6-oxopyran-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 902.154 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 902.154 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 902.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8315133692307732 |
| Inchi | InChI=1S/C43H34O22/c44-22-3-1-14(7-23(22)45)32-18-10-26(48)24(46)8-15(18)5-20(34(32)39(55)56)43(61)65-37-30(12-31(51)52)62-13-28(50)36(37)64-42(60)21-6-16-9-25(47)27(49)11-19(16)33(35(21)40(57)58)17-2-4-29(38(53)54)63-41(17)59/h1-11,28,30,32-37,44-50H,12-13H2,(H,51,52)(H,53,54)(H,55,56)(H,57,58)/t28-,30-,32+,33-,34+,35-,36-,37-/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H]([C@@H](O1)CC(=O)O)OC(=O)C2=CC3=CC(=C(C=C3[C@H]([C@@H]2C(=O)O)C4=CC(=C(C=C4)O)O)O)O)OC(=O)C5=CC6=CC(=C(C=C6[C@@H]([C@H]5C(=O)O)C7=CC=C(OC7=O)C(=O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bazzania Trilobata (Plant) Rel Props:Source_db:cmaup_ingredients