3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

C39H36O22 — CID 162871359

IUPAC3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
SMILESCOc1cc2c(=O)c3cc([C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)c(-c4c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)c(O)c5c(=O)c6cc(O)c(O)cc6oc45)c3oc2c(O)c1O
InChIInChI=1S/C39H36O22/c1-57-15-4-11-22(44)9-2-10(36-33(55)30(52)26(48)16(6-40)59-36)24(46)18(35(9)61-37(11)32(54)25(15)47)19-28(50)21(39-34(56)31(53)27(49)17(7-41)60-39)29(51)20-23(45)8-3-12(42)13(43)5-14(8)58-38(19)20/h2-5,16-17,26-27,30-31,33-34,36,39-43,46-56H,6-7H2,1H3/t16-,17+,26-,27+,30-,31+,33-,34+,36+,39-/m0/s1
InChIKeyFUPHZDPAOCVYBC-PYAGJZSYSA-N
MW856.69 g/mol
LogP-1.15
Rot. Bonds6

About 3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one (PubChem CID 162871359) has the molecular formula C39H36O22 and a molecular weight of 856.69 g/mol. Its IUPAC name is 3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one.

Molecular Properties

Compound Name3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
PubChem CID162871359
Molecular FormulaC39H36O22
Molecular Weight856.69 g/mol
Exact Mass856.17
IUPAC Name3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
SMILESCOc1cc2c(=O)c3cc([C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)c(-c4c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)c(O)c5c(=O)c6cc(O)c(O)cc6oc45)c3oc2c(O)c1O
InChIInChI=1S/C39H36O22/c1-57-15-4-11-22(44)9-2-10(36-33(55)30(52)26(48)16(6-40)59-36)24(46)18(35(9)61-37(11)32(54)25(15)47)19-28(50)21(39-34(56)31(53)27(49)17(7-41)60-39)29(51)20-23(45)8-3-12(42)13(43)5-14(8)58-38(19)20/h2-5,16-17,26-27,30-31,33-34,36,39-43,46-56H,6-7H2,1H3/t16-,17+,26-,27+,30-,31+,33-,34+,36+,39-/m0/s1
InChIKeyFUPHZDPAOCVYBC-PYAGJZSYSA-N
XLogP-1.15
TPSA391.56 Ų
H-Bond Donors15
H-Bond Acceptors22
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.69
LogP ≤ 5-1.15
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one with MolForge

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Related Compounds

3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 162871358
1,3,6,7-tetrahydroxy-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(1,4,8-trihydroxy-6-methoxy-9-oxoxanthen-2-yl)xanthen-9-one
CID 163015334
1,3,6-trihydroxy-7-methoxy-2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 171666845
1,3,6,7-tetrahydroxy-4-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 125463361
1,3,6,7-tetrahydroxy-4-[(2R,3R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 15559963
1,3-dihydroxy-5-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-9-one
CID 45359692
3,6,7-trihydroxy-9-oxo-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-1-olate
CID 166451876
6,7-dihydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 74336038
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 74977748
(2R,3S)-8,10-dihydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
CID 162921886
2-[3-[4,5-dihydroxy-3-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-methoxyphenyl]-5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 137333728
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162899898

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one?
The IUPAC name of 3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one (CID 162871359) is 3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one.
What is the SMILES notation for 3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one?
The canonical SMILES for 3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one is COc1cc2c(=O)c3cc([C@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O)c(O)c(-c4c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)c(O)c5c(=O)c6cc(O)c(O)cc6oc45)c3oc2c(O)c1O.
What is the InChIKey of 3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one?
The InChIKey is FUPHZDPAOCVYBC-PYAGJZSYSA-N. The full InChI is InChI=1S/C39H36O22/c1-57-15-4-11-22(44)9-2-10(36-33(55)30(52)26(48)16(6-40)59-36)24(46)18(35(9)61-37(11)32(54)25(15)47)19-28(50)21(39-34(56)31(53)27(49)17(7-41)60-39)29(51)20-23(45)8-3-12(42)13(43)5-14(8)58-38(19)20/h2-5,16-17,26-27,30-31,33-34,36,39-43,46-56H,6-7H2,1H3/t16-,17+,26-,27+,30-,31+,33-,34+,36+,39-/m0/s1.
What are the key properties of 3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one?
3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one has a molecular weight of 856.69 g/mol, XLogP of -1.15, 6 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trihydroxy-2-methoxy-5-[1,3,6,7-tetrahydroxy-9-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-4-yl]-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one is sourced from PubChem (CID 162871359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).