(1S,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-15-(3-imidazol-1-ylpropyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C38H61FN4O10 — CID 11855544

About (1S,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-15-(3-imidazol-1-ylpropyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-15-(3-imidazol-1-ylpropyl)-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 11855544) has the molecular formula C38H61FN4O10 and a molecular weight of 752.92 g/mol. Its IUPAC name is (1S,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-15-(3-imidazol-1-ylpropyl)-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,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-15-(3-imidazol-1-ylpropyl)-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: 11855544
• Molecular Formula: C38H61FN4O10
• Molecular Weight: 752.92 g/mol
• Exact Mass: 752.44
• IUPAC Name: (1S,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-15-(3-imidazol-1-ylpropyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-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](O[C@@H]2O[C@H](C)C[C@H](NC(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C2N(CCCn3ccnc3)C(=O)O[C@@]21C
• InChI: InChI=1S/C38H61FN4O10/c1-12-27-38(10)30(43(35(48)53-38)16-13-15-42-17-14-40-20-42)24(6)28(44)22(4)19-36(8,49-11)32(25(7)31(46)37(9,39)34(47)51-27)52-33-29(45)26(41-21(2)3)18-23(5)50-33/h14,17,20-27,29-30,32-33,41,45H,12-13,15-16,18-19H2,1-11H3/t22-,23-,24+,25-,26+,27-,29+,30?,32-,33+,36-,37+,38-/m1/s1
• InChIKey: WPRSJIRUGBLCLZ-SYCWHVBDSA-N
• XLogP: 4.01
• TPSA: 167.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.92
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-15-(3-imidazol-1-ylpropyl)-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,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-15-(3-imidazol-1-ylpropyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 11855544) is (1S,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-15-(3-imidazol-1-ylpropyl)-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,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-15-(3-imidazol-1-ylpropyl)-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,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-15-(3-imidazol-1-ylpropyl)-9-methoxy-1,5,7,9,11,13-hexamethyl-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](O[C@@H]2O[C@H](C)C[C@H](NC(C)C)[C@@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C2N(CCCn3ccnc3)C(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-15-(3-imidazol-1-ylpropyl)-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 WPRSJIRUGBLCLZ-SYCWHVBDSA-N. The full InChI is InChI=1S/C38H61FN4O10/c1-12-27-38(10)30(43(35(48)53-38)16-13-15-42-17-14-40-20-42)24(6)28(44)22(4)19-36(8,49-11)32(25(7)31(46)37(9,39)34(47)51-27)52-33-29(45)26(41-21(2)3)18-23(5)50-33/h14,17,20-27,29-30,32-33,41,45H,12-13,15-16,18-19H2,1-11H3/t22-,23-,24+,25-,26+,27-,29+,30?,32-,33+,36-,37+,38-/m1/s1.

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

(1S,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-15-(3-imidazol-1-ylpropyl)-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 752.92 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-15-(3-imidazol-1-ylpropyl)-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 11855544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).