2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid

C30H40O14 — CID 10394164

IUPAC2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid
SMILESO=C(O)c1cc2cc(c1)OCCOCCOCCOCCOc1cc(cc(C(=O)O)c1)OCCOCCOCCOCCO2
InChIInChI=1S/C30H40O14/c31-29(32)23-17-25-21-26(18-23)43-15-11-39-7-3-36-4-8-40-12-16-44-28-20-24(30(33)34)19-27(22-28)42-14-10-38-6-2-35-1-5-37-9-13-41-25/h17-22H,1-16H2,(H,31,32)(H,33,34)
InChIKeyATFORLAVFARIDO-UHFFFAOYSA-N
MW624.64 g/mol
LogP2.41
Rot. Bonds2

About 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid

2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid (PubChem CID 10394164) has the molecular formula C30H40O14 and a molecular weight of 624.64 g/mol. Its IUPAC name is 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid.

Molecular Properties

Compound Name2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid
PubChem CID10394164
Molecular FormulaC30H40O14
Molecular Weight624.64 g/mol
Exact Mass624.24
IUPAC Name2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid
SMILESO=C(O)c1cc2cc(c1)OCCOCCOCCOCCOc1cc(cc(C(=O)O)c1)OCCOCCOCCOCCO2
InChIInChI=1S/C30H40O14/c31-29(32)23-17-25-21-26(18-23)43-15-11-39-7-3-36-4-8-40-12-16-44-28-20-24(30(33)34)19-27(22-28)42-14-10-38-6-2-35-1-5-37-9-13-41-25/h17-22H,1-16H2,(H,31,32)(H,33,34)
InChIKeyATFORLAVFARIDO-UHFFFAOYSA-N
XLogP2.41
TPSA166.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.64
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid with MolForge

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Related Compounds

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CID 102329109
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CID 139195802
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CID 542566
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benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
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Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid?
The IUPAC name of 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid (CID 10394164) is 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid.
What is the SMILES notation for 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid?
The canonical SMILES for 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid is O=C(O)c1cc2cc(c1)OCCOCCOCCOCCOc1cc(cc(C(=O)O)c1)OCCOCCOCCOCCO2.
What is the InChIKey of 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid?
The InChIKey is ATFORLAVFARIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O14/c31-29(32)23-17-25-21-26(18-23)43-15-11-39-7-3-36-4-8-40-12-16-44-28-20-24(30(33)34)19-27(22-28)42-14-10-38-6-2-35-1-5-37-9-13-41-25/h17-22H,1-16H2,(H,31,32)(H,33,34).
What are the key properties of 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid?
2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid has a molecular weight of 624.64 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,14,20,23,26,29,32-decaoxatricyclo[31.3.1.115,19]octatriaconta-1(37),15(38),16,18,33,35-hexaene-17,35-dicarboxylic acid is sourced from PubChem (CID 10394164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).