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

C27H43FN4O8 — CID 90378427

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

(1S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 90378427) has the molecular formula C27H43FN4O8 and a molecular weight of 570.66 g/mol. Its IUPAC name is (1S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-9-methoxy-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,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 90378427
• Molecular Formula: C27H43FN4O8
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.31
• IUPAC Name: (1S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-9-methoxy-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)(F)C(=O)C(C)[C@@H](O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN=[N+]=[N-])C(=O)O[C@]12C
• InChI: InChI=1S/C27H43FN4O8/c1-9-18-27(7)20(32(24(37)40-27)13-11-10-12-30-31-29)16(3)19(33)15(2)14-25(5,38-8)21(34)17(4)22(35)26(6,28)23(36)39-18/h15-18,20-21,34H,9-14H2,1-8H3/t15-,16+,17?,18?,20-,21-,25+,26?,27-/m1/s1
• InChIKey: HFBPGBDKGYCCMR-RRHNFKQWSA-N
• XLogP: 3.92
• TPSA: 168.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-9-methoxy-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,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 90378427) is (1S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-9-methoxy-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,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-9-methoxy-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,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-9-methoxy-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)(F)C(=O)C(C)[C@@H](O)[C@@](C)(OC)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,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is HFBPGBDKGYCCMR-RRHNFKQWSA-N. The full InChI is InChI=1S/C27H43FN4O8/c1-9-18-27(7)20(32(24(37)40-27)13-11-10-12-30-31-29)16(3)19(33)15(2)14-25(5,38-8)21(34)17(4)22(35)26(6,28)23(36)39-18/h15-18,20-21,34H,9-14H2,1-8H3/t15-,16+,17?,18?,20-,21-,25+,26?,27-/m1/s1.

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

(1S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-9-methoxy-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 570.66 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-8-hydroxy-9-methoxy-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 90378427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).