(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
C40H54O26 — CID 163175784
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILESCOc1cc(C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)C(O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIInChI=1S/C40H54O26/c1-11-23(45)28(50)32(54)37(59-11)58-10-22-27(49)31(53)36(66-39-34(56)30(52)26(48)21(9-42)64-39)40(65-22)62-19-7-14-15(44)5-13(43)6-16(14)60-35(19)12-3-17(57-2)24(46)18(4-12)61-38-33(55)29(51)25(47)20(8-41)63-38/h3-7,11,20-23,25-56H,8-10H2,1-2H3/t11-,20-,21+,22-,23+,25-,26-,27-,28?,29+,30+,31-,32-,33-,34-,35?,36+,37-,38-,39+,40-/m1/s1
InChIKeyXEHFPYWHSNAEHR-GDDLFTRASA-N
MW950.85 g/mol
LogP-6.04
Rot. Bonds13
About (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (PubChem CID 163175784) has the molecular formula C40H54O26 and a molecular weight of 950.85 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.
Molecular Properties
| Compound Name | (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
|---|---|
| PubChem CID | 163175784 |
| Molecular Formula | C40H54O26 |
| Molecular Weight | 950.85 g/mol |
| Exact Mass | 950.29 |
| IUPAC Name | (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| SMILES | COc1cc(C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)C(O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O |
| InChI | InChI=1S/C40H54O26/c1-11-23(45)28(50)32(54)37(59-11)58-10-22-27(49)31(53)36(66-39-34(56)30(52)26(48)21(9-42)64-39)40(65-22)62-19-7-14-15(44)5-13(43)6-16(14)60-35(19)12-3-17(57-2)24(46)18(4-12)61-38-33(55)29(51)25(47)20(8-41)63-38/h3-7,11,20-23,25-56H,8-10H2,1-2H3/t11-,20-,21+,22-,23+,25-,26-,27-,28?,29+,30+,31-,32-,33-,34-,35?,36+,37-,38-,39+,40-/m1/s1 |
| InChIKey | XEHFPYWHSNAEHR-GDDLFTRASA-N |
| XLogP | -6.04 |
| TPSA | 415.98 Ų |
| H-Bond Donors | 16 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 66 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 950.85 |
| LogP ≤ 5 | -6.04 |
| H-Bond Donors ≤ 5 | 16 |
| H-Bond Acceptors ≤ 10 | 26 |
Frequently Asked Questions
What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol (CID 163175784) is (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is COc1cc(C2Oc3cc(O)cc(O)c3C=C2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)C(O)[C@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?
The InChIKey is XEHFPYWHSNAEHR-GDDLFTRASA-N. The full InChI is InChI=1S/C40H54O26/c1-11-23(45)28(50)32(54)37(59-11)58-10-22-27(49)31(53)36(66-39-34(56)30(52)26(48)21(9-42)64-39)40(65-22)62-19-7-14-15(44)5-13(43)6-16(14)60-35(19)12-3-17(57-2)24(46)18(4-12)61-38-33(55)29(51)25(47)20(8-41)63-38/h3-7,11,20-23,25-56H,8-10H2,1-2H3/t11-,20-,21+,22-,23+,25-,26-,27-,28?,29+,30+,31-,32-,33-,34-,35?,36+,37-,38-,39+,40-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol has a molecular weight of 950.85 g/mol, XLogP of -6.04, 13 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[[(2R,3S,4R,5S,6S)-6-[[5,7-dihydroxy-2-[4-hydroxy-3-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2H-chromen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163175784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 163175784 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.