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

C45H65FN4O10 — CID 11855550

About (1S,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)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,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)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 11855550) has the molecular formula C45H65FN4O10 and a molecular weight of 841.03 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-(prop-2-enylamino)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,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)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: 11855550
• Molecular Formula: C45H65FN4O10
• Molecular Weight: 841.03 g/mol
• Exact Mass: 840.47
• IUPAC Name: (1S,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)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: C=CCN[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5ccccc5)c4)C3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@H]1O
• InChI: InChI=1S/C45H65FN4O10/c1-11-20-47-32-23-28(4)57-40(36(32)52)59-39-30(6)38(53)44(8,46)41(54)58-34(12-2)45(9)37(29(5)35(51)27(3)24-43(39,7)56-10)50(42(55)60-45)22-17-16-21-49-25-33(48-26-49)31-18-14-13-15-19-31/h11,13-15,18-19,25-30,32,34,36-37,39-40,47,52H,1,12,16-17,20-24H2,2-10H3/t27-,28-,29+,30-,32+,34-,36+,37?,39-,40+,43-,44+,45-/m1/s1
• InChIKey: IWTSNWUSCQTFHL-YBBSBCKMSA-N
• XLogP: 5.84
• 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	841.03
LogP ≤ 5	5.84
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'}, {'alert_name': 'isolated_alkene', '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-(prop-2-enylamino)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,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)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 11855550) is (1S,2R,5S,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)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,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)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,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)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 C=CCN[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(CCCCn4cnc(-c5ccccc5)c4)C3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@H]1O.

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-(prop-2-enylamino)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 IWTSNWUSCQTFHL-YBBSBCKMSA-N. The full InChI is InChI=1S/C45H65FN4O10/c1-11-20-47-32-23-28(4)57-40(36(32)52)59-39-30(6)38(53)44(8,46)41(54)58-34(12-2)45(9)37(29(5)35(51)27(3)24-43(39,7)56-10)50(42(55)60-45)22-17-16-21-49-25-33(48-26-49)31-18-14-13-15-19-31/h11,13-15,18-19,25-30,32,34,36-37,39-40,47,52H,1,12,16-17,20-24H2,2-10H3/t27-,28-,29+,30-,32+,34-,36+,37?,39-,40+,43-,44+,45-/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-(prop-2-enylamino)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,7S,8R,9R,11R,13R)-2-ethyl-5-fluoro-8-[(2S,3S,4S,6R)-3-hydroxy-6-methyl-4-(prop-2-enylamino)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 841.03 g/mol, XLogP of 5.84, 13 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-(prop-2-enylamino)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 11855550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).