(1S,2R,5S,7R,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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C45H67FN4O10 — CID 18388949

About (1S,2R,5S,7R,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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,7R,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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 18388949) has the molecular formula C45H67FN4O10 and a molecular weight of 843.05 g/mol. Its IUPAC name is (1S,2R,5S,7R,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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 18388949
• Molecular Formula: C45H67FN4O10
• Molecular Weight: 843.05 g/mol
• Exact Mass: 842.48
• IUPAC Name: (1S,2R,5S,7R,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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-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(CCCCn3cnc(-c4ccccc4)c3)C(=O)O[C@@]21C
• InChI: InChI=1S/C45H67FN4O10/c1-12-34-45(10)37(50(42(55)60-45)21-17-16-20-49-24-33(47-25-49)31-18-14-13-15-19-31)29(6)35(51)27(4)23-43(8,56-11)39(30(7)38(53)44(9,46)41(54)58-34)59-40-36(52)32(48-26(2)3)22-28(5)57-40/h13-15,18-19,24-30,32,34,36-37,39-40,48,52H,12,16-17,20-23H2,1-11H3/t27-,28-,29+,30+,32+,34-,36+,37?,39-,40+,43-,44+,45-/m1/s1
• InChIKey: JIOPUPQEKBDCKW-NPVCHKAZSA-N
• XLogP: 6.06
• TPSA: 167.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.05
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,7R,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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5S,7R,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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 18388949) is (1S,2R,5S,7R,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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-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,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(propan-2-ylamino)oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5S,7R,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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-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(CCCCn3cnc(-c4ccccc4)c3)C(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,5S,7R,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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is JIOPUPQEKBDCKW-NPVCHKAZSA-N. The full InChI is InChI=1S/C45H67FN4O10/c1-12-34-45(10)37(50(42(55)60-45)21-17-16-20-49-24-33(47-25-49)31-18-14-13-15-19-31)29(6)35(51)27(4)23-43(8,56-11)39(30(7)38(53)44(9,46)41(54)58-34)59-40-36(52)32(48-26(2)3)22-28(5)57-40/h13-15,18-19,24-30,32,34,36-37,39-40,48,52H,12,16-17,20-23H2,1-11H3/t27-,28-,29+,30+,32+,34-,36+,37?,39-,40+,43-,44+,45-/m1/s1.

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

(1S,2R,5S,7R,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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 843.05 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,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-9-methoxy-1,5,7,9,11,13-hexamethyl-15-[4-(4-phenylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 18388949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).