(1R,2S,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C24H35N3O4 — CID 90861165

IUPAC(1R,2S,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCCCCOC[C@@]12CC3C(C)C(N=[N+]=[N-])CC3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O
InChIInChI=1S/C24H35N3O4/c1-5-6-7-31-13-23-11-17-15(4)20(26-27-25)9-19(17)22(12-28)10-16(23)8-18(14(2)3)24(22,23)21(29)30/h8,12,14-17,19-20H,5-7,9-11,13H2,1-4H3,(H,29,30)/t15?,16-,17?,19?,20?,22-,23-,24-/m0/s1
InChIKeyQGFWPJRFUHGYQD-NSQQOOSJSA-N
MW429.56 g/mol
LogP5.02
Rot. Bonds9

About (1R,2S,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(1R,2S,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 90861165) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is (1R,2S,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID90861165
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name(1R,2S,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCCCCOC[C@@]12CC3C(C)C(N=[N+]=[N-])CC3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O
InChIInChI=1S/C24H35N3O4/c1-5-6-7-31-13-23-11-17-15(4)20(26-27-25)9-19(17)22(12-28)10-16(23)8-18(14(2)3)24(22,23)21(29)30/h8,12,14-17,19-20H,5-7,9-11,13H2,1-4H3,(H,29,30)/t15?,16-,17?,19?,20?,22-,23-,24-/m0/s1
InChIKeyQGFWPJRFUHGYQD-NSQQOOSJSA-N
XLogP5.02
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of (1R,2S,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 90861165) is (1R,2S,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-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,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for (1R,2S,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CCCCOC[C@@]12CC3C(C)C(N=[N+]=[N-])CC3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O.
What is the InChIKey of (1R,2S,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is QGFWPJRFUHGYQD-NSQQOOSJSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-5-6-7-31-13-23-11-17-15(4)20(26-27-25)9-19(17)22(12-28)10-16(23)8-18(14(2)3)24(22,23)21(29)30/h8,12,14-17,19-20H,5-7,9-11,13H2,1-4H3,(H,29,30)/t15?,16-,17?,19?,20?,22-,23-,24-/m0/s1.
What are the key properties of (1R,2S,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(1R,2S,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 429.56 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9S,11R)-6-azido-2-(butoxymethyl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 90861165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).