(8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde

C31H37NO7 — CID 152772097

IUPAC(8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde
SMILESC=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OOC(=O)CC2O/C2=C(\C=O)CCCC(C)C/C=C/C3C1O
InChIInChI=1S/C31H37NO7/c1-18-9-7-13-22(17-33)29-25(37-29)16-26(34)38-39-31-23(14-8-10-18)28(35)20(3)19(2)27(31)24(32-30(31)36)15-21-11-5-4-6-12-21/h4-6,8,11-12,14,17-19,23-25,27-28,35H,3,7,9-10,13,15-16H2,1-2H3,(H,32,36)/b14-8+,29-22-
InChIKeyHMZOTJQYCSCDHG-MILJPUBWSA-N
MW535.64 g/mol
LogP3.75
Rot. Bonds3

About (8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde

(8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde (PubChem CID 152772097) has the molecular formula C31H37NO7 and a molecular weight of 535.64 g/mol. Its IUPAC name is (8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde.

Molecular Properties

Compound Name(8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde
PubChem CID152772097
Molecular FormulaC31H37NO7
Molecular Weight535.64 g/mol
Exact Mass535.26
IUPAC Name(8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde
SMILESC=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OOC(=O)CC2O/C2=C(\C=O)CCCC(C)C/C=C/C3C1O
InChIInChI=1S/C31H37NO7/c1-18-9-7-13-22(17-33)29-25(37-29)16-26(34)38-39-31-23(14-8-10-18)28(35)20(3)19(2)27(31)24(32-30(31)36)15-21-11-5-4-6-12-21/h4-6,8,11-12,14,17-19,23-25,27-28,35H,3,7,9-10,13,15-16H2,1-2H3,(H,32,36)/b14-8+,29-22-
InChIKeyHMZOTJQYCSCDHG-MILJPUBWSA-N
XLogP3.75
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde?
The IUPAC name of (8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde (CID 152772097) is (8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde.
What is the SMILES notation for (8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde?
The canonical SMILES for (8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde is C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OOC(=O)CC2O/C2=C(\C=O)CCCC(C)C/C=C/C3C1O.
What is the InChIKey of (8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde?
The InChIKey is HMZOTJQYCSCDHG-MILJPUBWSA-N. The full InChI is InChI=1S/C31H37NO7/c1-18-9-7-13-22(17-33)29-25(37-29)16-26(34)38-39-31-23(14-8-10-18)28(35)20(3)19(2)27(31)24(32-30(31)36)15-21-11-5-4-6-12-21/h4-6,8,11-12,14,17-19,23-25,27-28,35H,3,7,9-10,13,15-16H2,1-2H3,(H,32,36)/b14-8+,29-22-.
What are the key properties of (8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde?
(8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde has a molecular weight of 535.64 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z,15E)-22-benzyl-18-hydroxy-13,20-dimethyl-19-methylidene-4,24-dioxo-2,3,7-trioxa-23-azatetracyclo[15.7.0.01,21.06,8]tetracosa-8,15-diene-9-carbaldehyde is sourced from PubChem (CID 152772097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).