6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

C27H18O17 — CID 85228592

IUPAC6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
SMILESO=c1oc2c(O)c(O)c(-c3c(O)c(O)c(O)c4cc(C(O)C(O)C(O)CO)oc(=O)c34)c3c(=O)oc4c(O)c(O)cc1c4c23
InChIInChI=1S/C27H18O17/c28-3-7(30)16(32)18(34)8-2-4-10(26(40)42-8)11(19(35)21(37)15(4)31)12-14-13-9-5(25(39)43-24(13)22(38)20(12)36)1-6(29)17(33)23(9)44-27(14)41/h1-2,7,16,18,28-38H,3H2
InChIKeyAQPVDJOZILVCEZ-UHFFFAOYSA-N
MW614.42 g/mol
LogP-0.05
Rot. Bonds5

About 6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione

6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione (PubChem CID 85228592) has the molecular formula C27H18O17 and a molecular weight of 614.42 g/mol. Its IUPAC name is 6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione.

Molecular Properties

Compound Name6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
PubChem CID85228592
Molecular FormulaC27H18O17
Molecular Weight614.42 g/mol
Exact Mass614.05
IUPAC Name6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
SMILESO=c1oc2c(O)c(O)c(-c3c(O)c(O)c(O)c4cc(C(O)C(O)C(O)CO)oc(=O)c34)c3c(=O)oc4c(O)c(O)cc1c4c23
InChIInChI=1S/C27H18O17/c28-3-7(30)16(32)18(34)8-2-4-10(26(40)42-8)11(19(35)21(37)15(4)31)12-14-13-9-5(25(39)43-24(13)22(38)20(12)36)1-6(29)17(33)23(9)44-27(14)41/h1-2,7,16,18,28-38H,3H2
InChIKeyAQPVDJOZILVCEZ-UHFFFAOYSA-N
XLogP-0.05
TPSA313.16 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.42
LogP ≤ 5-0.05
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione?
The IUPAC name of 6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione (CID 85228592) is 6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione.
What is the SMILES notation for 6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione?
The canonical SMILES for 6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione is O=c1oc2c(O)c(O)c(-c3c(O)c(O)c(O)c4cc(C(O)C(O)C(O)CO)oc(=O)c34)c3c(=O)oc4c(O)c(O)cc1c4c23.
What is the InChIKey of 6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione?
The InChIKey is AQPVDJOZILVCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O17/c28-3-7(30)16(32)18(34)8-2-4-10(26(40)42-8)11(19(35)21(37)15(4)31)12-14-13-9-5(25(39)43-24(13)22(38)20(12)36)1-6(29)17(33)23(9)44-27(14)41/h1-2,7,16,18,28-38H,3H2.
What are the key properties of 6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione?
6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione has a molecular weight of 614.42 g/mol, XLogP of -0.05, 5 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,13,14-tetrahydroxy-5-[5,6,7-trihydroxy-1-oxo-3-(1,2,3,4-tetrahydroxybutyl)isochromen-8-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione is sourced from PubChem (CID 85228592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).