(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C25H37NO4 — CID 177468114

IUPAC(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC[C@@H](C)CO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O
InChIInChI=1S/C25H37NO4/c1-6-16(4)12-30-26-13-23-11-19-17(5)7-8-20(19)24(14-27)10-18(23)9-21(15(2)3)25(23,24)22(28)29/h9,13-20H,6-8,10-12H2,1-5H3,(H,28,29)/b26-13+/t16-,17-,18+,19-,20-,23+,24+,25-/m1/s1
InChIKeyJVCGORQOXXSIEI-DNKOCHBZSA-N
MW415.57 g/mol
LogP4.96
Rot. Bonds8

About (1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 177468114) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is (1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID177468114
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCC[C@@H](C)CO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O
InChIInChI=1S/C25H37NO4/c1-6-16(4)12-30-26-13-23-11-19-17(5)7-8-20(19)24(14-27)10-18(23)9-21(15(2)3)25(23,24)22(28)29/h9,13-20H,6-8,10-12H2,1-5H3,(H,28,29)/b26-13+/t16-,17-,18+,19-,20-,23+,24+,25-/m1/s1
InChIKeyJVCGORQOXXSIEI-DNKOCHBZSA-N
XLogP4.96
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of (1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 177468114) is (1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for (1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for (1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CC[C@@H](C)CO/N=C/[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O.
What is the InChIKey of (1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is JVCGORQOXXSIEI-DNKOCHBZSA-N. The full InChI is InChI=1S/C25H37NO4/c1-6-16(4)12-30-26-13-23-11-19-17(5)7-8-20(19)24(14-27)10-18(23)9-21(15(2)3)25(23,24)22(28)29/h9,13-20H,6-8,10-12H2,1-5H3,(H,28,29)/b26-13+/t16-,17-,18+,19-,20-,23+,24+,25-/m1/s1.
What are the key properties of (1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 415.57 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-2-[(E)-[(2R)-2-methylbutoxy]iminomethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 177468114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).