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

C28H45FN4O7 — CID 159086145

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

(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 159086145) has the molecular formula C28H45FN4O7 and a molecular weight of 568.69 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 159086145
• Molecular Formula: C28H45FN4O7
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.33
• IUPAC Name: (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](C)[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/C28H45FN4O7/c1-10-20-28(8)22(33(25(37)40-28)14-12-11-13-31-32-30)18(4)21(34)16(2)15-26(6,38-9)19(5)17(3)23(35)27(7,29)24(36)39-20/h16-20,22H,10-15H2,1-9H3/t16-,17-,18+,19-,20-,22-,26+,27+,28-/m1/s1
• InChIKey: BOQRXSABJYOJPV-MBLSSWCCSA-N
• XLogP: 5.20
• TPSA: 147.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
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,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 159086145) is (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

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

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

The InChIKey is BOQRXSABJYOJPV-MBLSSWCCSA-N. The full InChI is InChI=1S/C28H45FN4O7/c1-10-20-28(8)22(33(25(37)40-28)14-12-11-13-31-32-30)18(4)21(34)16(2)15-26(6,38-9)19(5)17(3)23(35)27(7,29)24(36)39-20/h16-20,22H,10-15H2,1-9H3/t16-,17-,18+,19-,20-,22-,26+,27+,28-/m1/s1.

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

(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 568.69 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-(4-azidobutyl)-2-ethyl-5-fluoro-9-methoxy-1,5,7,8,9,11,13-heptamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 159086145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).