(11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone

C40H38O11 — CID 102049042

IUPAC(11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone
SMILESO=C1OC/C=C\COC(=O)c2ccccc2-c2ccccc2C(=O)OCCOCCOCCOCCOC(=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C40H38O11/c41-37-33-15-5-1-11-29(33)31-13-3-7-17-35(31)39(43)50-27-25-46-23-21-45-22-24-47-26-28-51-40(44)36-18-8-4-14-32(36)30-12-2-6-16-34(30)38(42)49-20-10-9-19-48-37/h1-18H,19-28H2/b10-9-
InChIKeyYHUWVVPLILGMFT-KTKRTIGZSA-N
MW694.73 g/mol
LogP5.97
Rot. Bonds

About (11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone

(11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone (PubChem CID 102049042) has the molecular formula C40H38O11 and a molecular weight of 694.73 g/mol. Its IUPAC name is (11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone.

Molecular Properties

Compound Name(11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone
PubChem CID102049042
Molecular FormulaC40H38O11
Molecular Weight694.73 g/mol
Exact Mass694.24
IUPAC Name(11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone
SMILESO=C1OC/C=C\COC(=O)c2ccccc2-c2ccccc2C(=O)OCCOCCOCCOCCOC(=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C40H38O11/c41-37-33-15-5-1-11-29(33)31-13-3-7-17-35(31)39(43)50-27-25-46-23-21-45-22-24-47-26-28-51-40(44)36-18-8-4-14-32(36)30-12-2-6-16-34(30)38(42)49-20-10-9-19-48-37/h1-18H,19-28H2/b10-9-
InChIKeyYHUWVVPLILGMFT-KTKRTIGZSA-N
XLogP5.97
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.73
LogP ≤ 55.97
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 (11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone?
The IUPAC name of (11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone (CID 102049042) is (11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone.
What is the SMILES notation for (11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone?
The canonical SMILES for (11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone is O=C1OC/C=C\COC(=O)c2ccccc2-c2ccccc2C(=O)OCCOCCOCCOCCOC(=O)c2ccccc2-c2ccccc21.
What is the InChIKey of (11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone?
The InChIKey is YHUWVVPLILGMFT-KTKRTIGZSA-N. The full InChI is InChI=1S/C40H38O11/c41-37-33-15-5-1-11-29(33)31-13-3-7-17-35(31)39(43)50-27-25-46-23-21-45-22-24-47-26-28-51-40(44)36-18-8-4-14-32(36)30-12-2-6-16-34(30)38(42)49-20-10-9-19-48-37/h1-18H,19-28H2/b10-9-.
What are the key properties of (11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone?
(11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone has a molecular weight of 694.73 g/mol, XLogP of 5.97, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-9,14,29,32,35,38,41-heptaoxapentacyclo[41.4.0.02,7.016,21.022,27]heptatetraconta-1(47),2,4,6,11,16,18,20,22,24,26,43,45-tridecaene-8,15,28,42-tetrone is sourced from PubChem (CID 102049042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).