(1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-4-(2-fluoroethylamino)-3-hydroxy-6-methyloxan-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

C44H64F2N4O10 — CID 18388982

About (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-4-(2-fluoroethylamino)-3-hydroxy-6-methyloxan-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)-4-(2-fluoroethylamino)-3-hydroxy-6-methyloxan-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 18388982) has the molecular formula C44H64F2N4O10 and a molecular weight of 847.01 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-4-(2-fluoroethylamino)-3-hydroxy-6-methyloxan-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)-4-(2-fluoroethylamino)-3-hydroxy-6-methyloxan-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: 18388982
• Molecular Formula: C44H64F2N4O10
• Molecular Weight: 847.01 g/mol
• Exact Mass: 846.46
• IUPAC Name: (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-4-(2-fluoroethylamino)-3-hydroxy-6-methyloxan-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](NCCF)[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/C44H64F2N4O10/c1-10-33-44(8)36(50(41(55)60-44)21-15-14-20-49-24-32(48-25-49)30-16-12-11-13-17-30)28(4)34(51)26(2)23-42(6,56-9)38(29(5)37(53)43(7,46)40(54)58-33)59-39-35(52)31(47-19-18-45)22-27(3)57-39/h11-13,16-17,24-29,31,33,35-36,38-39,47,52H,10,14-15,18-23H2,1-9H3/t26-,27-,28+,29+,31+,33-,35+,36?,38-,39+,42-,43+,44-/m1/s1
• InChIKey: GYICRMACRUFTLM-CTVOMRRISA-N
• XLogP: 5.62
• TPSA: 167.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.01
LogP ≤ 5	5.62
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)-4-(2-fluoroethylamino)-3-hydroxy-6-methyloxan-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)-4-(2-fluoroethylamino)-3-hydroxy-6-methyloxan-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 18388982) is (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-4-(2-fluoroethylamino)-3-hydroxy-6-methyloxan-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)-4-(2-fluoroethylamino)-3-hydroxy-6-methyloxan-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)-4-(2-fluoroethylamino)-3-hydroxy-6-methyloxan-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](NCCF)[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)-4-(2-fluoroethylamino)-3-hydroxy-6-methyloxan-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 GYICRMACRUFTLM-CTVOMRRISA-N. The full InChI is InChI=1S/C44H64F2N4O10/c1-10-33-44(8)36(50(41(55)60-44)21-15-14-20-49-24-32(48-25-49)30-16-12-11-13-17-30)28(4)34(51)26(2)23-42(6,56-9)38(29(5)37(53)43(7,46)40(54)58-33)59-39-35(52)31(47-19-18-45)22-27(3)57-39/h11-13,16-17,24-29,31,33,35-36,38-39,47,52H,10,14-15,18-23H2,1-9H3/t26-,27-,28+,29+,31+,33-,35+,36?,38-,39+,42-,43+,44-/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)-4-(2-fluoroethylamino)-3-hydroxy-6-methyloxan-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)-4-(2-fluoroethylamino)-3-hydroxy-6-methyloxan-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 847.01 g/mol, XLogP of 5.62, 13 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)-4-(2-fluoroethylamino)-3-hydroxy-6-methyloxan-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 18388982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).