(5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone

C28H38O11 — CID 102274534

IUPAC(5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone
SMILESO=C1OC/C=C/COC(=O)C2CC=CCC2C(=O)OCCOCCOCCOCCOC(=O)C2CC=CCC12
InChIInChI=1S/C28H38O11/c29-25-21-7-1-3-9-23(21)27(31)38-19-17-34-15-13-33-14-16-35-18-20-39-28(32)24-10-4-2-8-22(24)26(30)37-12-6-5-11-36-25/h1-6,21-24H,7-20H2/b6-5+
InChIKeyNMSAXLFYJHTKRL-AATRIKPKSA-N
MW550.60 g/mol
LogP1.94
Rot. Bonds

About (5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone

(5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone (PubChem CID 102274534) has the molecular formula C28H38O11 and a molecular weight of 550.60 g/mol. Its IUPAC name is (5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone.

Molecular Properties

Compound Name(5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone
PubChem CID102274534
Molecular FormulaC28H38O11
Molecular Weight550.60 g/mol
Exact Mass550.24
IUPAC Name(5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone
SMILESO=C1OC/C=C/COC(=O)C2CC=CCC2C(=O)OCCOCCOCCOCCOC(=O)C2CC=CCC12
InChIInChI=1S/C28H38O11/c29-25-21-7-1-3-9-23(21)27(31)38-19-17-34-15-13-33-14-16-35-18-20-39-28(32)24-10-4-2-8-22(24)26(30)37-12-6-5-11-36-25/h1-6,21-24H,7-20H2/b6-5+
InChIKeyNMSAXLFYJHTKRL-AATRIKPKSA-N
XLogP1.94
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone?
The IUPAC name of (5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone (CID 102274534) is (5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone.
What is the SMILES notation for (5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone?
The canonical SMILES for (5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone is O=C1OC/C=C/COC(=O)C2CC=CCC2C(=O)OCCOCCOCCOCCOC(=O)C2CC=CCC12.
What is the InChIKey of (5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone?
The InChIKey is NMSAXLFYJHTKRL-AATRIKPKSA-N. The full InChI is InChI=1S/C28H38O11/c29-25-21-7-1-3-9-23(21)27(31)38-19-17-34-15-13-33-14-16-35-18-20-39-28(32)24-10-4-2-8-22(24)26(30)37-12-6-5-11-36-25/h1-6,21-24H,7-20H2/b6-5+.
What are the key properties of (5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone?
(5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone has a molecular weight of 550.60 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3,8,17,20,23,26,29-heptaoxatricyclo[29.4.0.010,15]pentatriaconta-5,12,33-triene-2,9,16,30-tetrone is sourced from PubChem (CID 102274534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).