10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid

C20H14O8 — CID 23471242

IUPAC10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid
SMILESO=C(O)c1cccc2c1-c1cc(O)c(O)c(O)c1Cc1c-2cc(O)c(O)c1O
InChIInChI=1S/C20H14O8/c21-13-5-9-7-2-1-3-8(20(27)28)15(7)10-6-14(22)19(26)17(24)12(10)4-11(9)16(23)18(13)25/h1-3,5-6,21-26H,4H2,(H,27,28)
InChIKeyMVBORJGPXCUIMW-UHFFFAOYSA-N
MW382.32 g/mol
LogP2.86
Rot. Bonds1

About 10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid

10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid (PubChem CID 23471242) has the molecular formula C20H14O8 and a molecular weight of 382.32 g/mol. Its IUPAC name is 10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid.

Molecular Properties

Compound Name10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid
PubChem CID23471242
Molecular FormulaC20H14O8
Molecular Weight382.32 g/mol
Exact Mass382.07
IUPAC Name10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid
SMILESO=C(O)c1cccc2c1-c1cc(O)c(O)c(O)c1Cc1c-2cc(O)c(O)c1O
InChIInChI=1S/C20H14O8/c21-13-5-9-7-2-1-3-8(20(27)28)15(7)10-6-14(22)19(26)17(24)12(10)4-11(9)16(23)18(13)25/h1-3,5-6,21-26H,4H2,(H,27,28)
InChIKeyMVBORJGPXCUIMW-UHFFFAOYSA-N
XLogP2.86
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.32
LogP ≤ 52.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid?
The IUPAC name of 10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid (CID 23471242) is 10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid.
What is the SMILES notation for 10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid?
The canonical SMILES for 10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid is O=C(O)c1cccc2c1-c1cc(O)c(O)c(O)c1Cc1c-2cc(O)c(O)c1O.
What is the InChIKey of 10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid?
The InChIKey is MVBORJGPXCUIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O8/c21-13-5-9-7-2-1-3-8(20(27)28)15(7)10-6-14(22)19(26)17(24)12(10)4-11(9)16(23)18(13)25/h1-3,5-6,21-26H,4H2,(H,27,28).
What are the key properties of 10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid?
10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid has a molecular weight of 382.32 g/mol, XLogP of 2.86, 1 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11,12,16,17,18-hexahydroxytetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaene-3-carboxylic acid is sourced from PubChem (CID 23471242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).