(1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C26H42N4O7 — CID 90378432

About (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 90378432) has the molecular formula C26H42N4O7 and a molecular weight of 522.64 g/mol. Its IUPAC name is (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 90378432
• Molecular Formula: C26H42N4O7
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.31
• IUPAC Name: (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CCC1OC(=O)C(C)C(=O)C(C)[C@@H](O)C(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C
• InChI: InChI=1S/C26H42N4O7/c1-8-19-26(7)23(30(25(35)37-26)12-10-9-11-28-29-27)17(5)21(32)15(3)13-14(2)20(31)16(4)22(33)18(6)24(34)36-19/h14-20,23,31H,8-13H2,1-7H3/t14?,15-,16?,17+,18?,19?,20+,23-,26-/m1/s1
• InChIKey: TZLXKBDNIMQMAF-PLFCMTLISA-N
• XLogP: 4.06
• TPSA: 158.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 90378432) is (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CCC1OC(=O)C(C)C(=O)C(C)[C@@H](O)C(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C.

What is the InChIKey of (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is TZLXKBDNIMQMAF-PLFCMTLISA-N. The full InChI is InChI=1S/C26H42N4O7/c1-8-19-26(7)23(30(25(35)37-26)12-10-9-11-28-29-27)17(5)21(32)15(3)13-14(2)20(31)16(4)22(33)18(6)24(34)36-19/h14-20,23,31H,8-13H2,1-7H3/t14?,15-,16?,17+,18?,19?,20+,23-,26-/m1/s1.

What are the key properties of (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 522.64 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-8-hydroxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 90378432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).