(1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide

C29H43N3O5 — CID 71209951

IUPAC(1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)NCCCCCCNC(=O)CC(C)(C)C)C2
InChIInChI=1S/C29H43N3O5/c1-28(2,3)18-24(34)30-14-7-5-6-8-15-31-27(35)32-16-13-29-12-11-21(33)17-23(29)37-26-22(36-4)10-9-20(19-32)25(26)29/h9-12,21,23,33H,5-8,13-19H2,1-4H3,(H,30,34)(H,31,35)/t21-,23-,29-/m0/s1
InChIKeyUXIFPWYVQNHCDR-PLIGCNLOSA-N
MW513.68 g/mol
LogP4.04
Rot. Bonds9

About (1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide

(1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide (PubChem CID 71209951) has the molecular formula C29H43N3O5 and a molecular weight of 513.68 g/mol. Its IUPAC name is (1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide.

Molecular Properties

Compound Name(1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
PubChem CID71209951
Molecular FormulaC29H43N3O5
Molecular Weight513.68 g/mol
Exact Mass513.32
IUPAC Name(1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)NCCCCCCNC(=O)CC(C)(C)C)C2
InChIInChI=1S/C29H43N3O5/c1-28(2,3)18-24(34)30-14-7-5-6-8-15-31-27(35)32-16-13-29-12-11-21(33)17-23(29)37-26-22(36-4)10-9-20(19-32)25(26)29/h9-12,21,23,33H,5-8,13-19H2,1-4H3,(H,30,34)(H,31,35)/t21-,23-,29-/m0/s1
InChIKeyUXIFPWYVQNHCDR-PLIGCNLOSA-N
XLogP4.04
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide?
The IUPAC name of (1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide (CID 71209951) is (1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide.
What is the SMILES notation for (1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide?
The canonical SMILES for (1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide is COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C(=O)NCCCCCCNC(=O)CC(C)(C)C)C2.
What is the InChIKey of (1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide?
The InChIKey is UXIFPWYVQNHCDR-PLIGCNLOSA-N. The full InChI is InChI=1S/C29H43N3O5/c1-28(2,3)18-24(34)30-14-7-5-6-8-15-31-27(35)32-16-13-29-12-11-21(33)17-23(29)37-26-22(36-4)10-9-20(19-32)25(26)29/h9-12,21,23,33H,5-8,13-19H2,1-4H3,(H,30,34)(H,31,35)/t21-,23-,29-/m0/s1.
What are the key properties of (1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide?
(1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide has a molecular weight of 513.68 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,14R)-N-[6-(3,3-dimethylbutanoylamino)hexyl]-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide is sourced from PubChem (CID 71209951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).