(1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-9-hydroxy-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-phenylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C45H66FN5O10 — CID 11693576

About (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-9-hydroxy-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-phenylimidazol-1-yl)butylamino]-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-9-hydroxy-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-phenylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 11693576) has the molecular formula C45H66FN5O10 and a molecular weight of 856.05 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-9-hydroxy-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-phenylimidazol-1-yl)butylamino]-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-9-hydroxy-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-phenylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 11693576
• Molecular Formula: C45H66FN5O10
• Molecular Weight: 856.05 g/mol
• Exact Mass: 855.48
• IUPAC Name: (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-9-hydroxy-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-phenylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: C=CCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(NCCC(C)n4cnc(-c5ccccc5)c4)C3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)[C@@H]1O
• InChI: InChI=1S/C45H66FN5O10/c1-12-21-49(11)33-22-28(5)58-40(36(33)53)60-39-30(7)38(54)44(9,46)41(55)59-34(13-2)45(10)37(29(6)35(52)26(3)23-43(39,8)57)51(42(56)61-45)48-20-19-27(4)50-24-32(47-25-50)31-17-15-14-16-18-31/h12,14-18,24-30,33-34,36-37,39-40,48,53,57H,1,13,19-23H2,2-11H3/t26-,27?,28-,29+,30+,33+,34-,36-,37?,39-,40?,43-,44+,45-/m1/s1
• InChIKey: WVSNXISJXBAUCB-OFLYYHESSA-N
• XLogP: 5.20
• TPSA: 181.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.05
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-9-hydroxy-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-phenylimidazol-1-yl)butylamino]-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-9-hydroxy-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-phenylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 11693576) is (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-9-hydroxy-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-phenylimidazol-1-yl)butylamino]-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-9-hydroxy-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-phenylimidazol-1-yl)butylamino]-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-9-hydroxy-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-phenylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is C=CCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)C(=O)[C@](C)(F)C(=O)O[C@H](CC)[C@@]3(C)OC(=O)N(NCCC(C)n4cnc(-c5ccccc5)c4)C3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)[C@@H]1O.

What is the InChIKey of (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-9-hydroxy-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-phenylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is WVSNXISJXBAUCB-OFLYYHESSA-N. The full InChI is InChI=1S/C45H66FN5O10/c1-12-21-49(11)33-22-28(5)58-40(36(33)53)60-39-30(7)38(54)44(9,46)41(55)59-34(13-2)45(10)37(29(6)35(52)26(3)23-43(39,8)57)51(42(56)61-45)48-20-19-27(4)50-24-32(47-25-50)31-17-15-14-16-18-31/h12,14-18,24-30,33-34,36-37,39-40,48,53,57H,1,13,19-23H2,2-11H3/t26-,27?,28-,29+,30+,33+,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-9-hydroxy-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-phenylimidazol-1-yl)butylamino]-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-9-hydroxy-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-phenylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 856.05 g/mol, XLogP of 5.20, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,8R,9R,11R,13R)-2-ethyl-5-fluoro-9-hydroxy-8-[(3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-enyl)amino]oxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-15-[3-(4-phenylimidazol-1-yl)butylamino]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 11693576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).