(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

C47H42O16 — CID 163023837

IUPAC(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESOc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1C[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1C[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIInChI=1S/C47H42O16/c48-20-10-34(57)42-38(11-20)63-47(19-3-6-28(51)33(56)9-19)46(62)44(42)41-25-13-22(18-2-5-27(50)32(55)8-18)45(61)43(40(25)36(59)16-37(41)60)39-24-12-21(17-1-4-26(49)31(54)7-17)29(52)14-23(24)30(53)15-35(39)58/h1-11,15-16,21-22,29,43-62H,12-14H2/t21-,22-,29-,43+,44+,45+,46-,47-/m1/s1
InChIKeyCTZLCEHILIFOLT-HMEMCSPNSA-N
MW862.84 g/mol
LogP4.86
Rot. Bonds5

About (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 163023837) has the molecular formula C47H42O16 and a molecular weight of 862.84 g/mol. Its IUPAC name is (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
PubChem CID163023837
Molecular FormulaC47H42O16
Molecular Weight862.84 g/mol
Exact Mass862.25
IUPAC Name(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILESOc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1C[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1C[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIInChI=1S/C47H42O16/c48-20-10-34(57)42-38(11-20)63-47(19-3-6-28(51)33(56)9-19)46(62)44(42)41-25-13-22(18-2-5-27(50)32(55)8-18)45(61)43(40(25)36(59)16-37(41)60)39-24-12-21(17-1-4-26(49)31(54)7-17)29(52)14-23(24)30(53)15-35(39)58/h1-11,15-16,21-22,29,43-62H,12-14H2/t21-,22-,29-,43+,44+,45+,46-,47-/m1/s1
InChIKeyCTZLCEHILIFOLT-HMEMCSPNSA-N
XLogP4.86
TPSA312.68 Ų
H-Bond Donors15
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.84
LogP ≤ 54.86
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The IUPAC name of (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 163023837) is (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.
What is the SMILES notation for (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The canonical SMILES for (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1C[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1C[C@H](c1ccc(O)c(O)c1)[C@H](O)C2.
What is the InChIKey of (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?
The InChIKey is CTZLCEHILIFOLT-HMEMCSPNSA-N. The full InChI is InChI=1S/C47H42O16/c48-20-10-34(57)42-38(11-20)63-47(19-3-6-28(51)33(56)9-19)46(62)44(42)41-25-13-22(18-2-5-27(50)32(55)8-18)45(61)43(40(25)36(59)16-37(41)60)39-24-12-21(17-1-4-26(49)31(54)7-17)29(52)14-23(24)30(53)15-35(39)58/h1-11,15-16,21-22,29,43-62H,12-14H2/t21-,22-,29-,43+,44+,45+,46-,47-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 862.84 g/mol, XLogP of 4.86, 5 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(5S,6S,7R)-7-(3,4-dihydroxyphenyl)-5-[(6R,7R)-7-(3,4-dihydroxyphenyl)-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-2,4,6-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 163023837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).