(1S,5S,6R,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 15966680

IUPAC(1S,5S,6R,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
SMILESCCCCOCC12CC3C(C[C@@H](N=[N+]=[N-])[C@H]3C)[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-ZEGMMGAXSA-N
MW429.56 g/mol
LogP5.02
Rot. Bonds9

About (1S,5S,6R,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

(1S,5S,6R,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 15966680) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is (1S,5S,6R,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(1S,5S,6R,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 CID15966680
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Name(1S,5S,6R,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
SMILESCCCCOCC12CC3C(C[C@@H](N=[N+]=[N-])[C@H]3C)[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-ZEGMMGAXSA-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'}

Analyze (1S,5S,6R,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,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 (1S,5S,6R,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 15966680) is (1S,5S,6R,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 (1S,5S,6R,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 (1S,5S,6R,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 CCCCOCC12CC3C(C[C@@H](N=[N+]=[N-])[C@H]3C)[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]23C(=O)O.
What is the InChIKey of (1S,5S,6R,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-ZEGMMGAXSA-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 (1S,5S,6R,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?
(1S,5S,6R,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 (1S,5S,6R,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 15966680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).