(2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propyl]-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

C44H65FN6O9 — CID 10212935

About (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propyl]-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

(2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propyl]-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 10212935) has the molecular formula C44H65FN6O9 and a molecular weight of 841.03 g/mol. Its IUPAC name is (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propyl]-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

Molecular Properties

• Compound Name: (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propyl]-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• PubChem CID: 10212935
• Molecular Formula: C44H65FN6O9
• Molecular Weight: 841.03 g/mol
• Exact Mass: 840.48
• IUPAC Name: (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propyl]-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• 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](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCN(CCCn3cnc(-c4ccccc4)c3)N3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C
• InChI: InChI=1S/C44H65FN6O9/c1-12-33-44(8)36-28(4)34(47-25-50(51(36)41(55)60-44)20-16-19-49-23-31(46-24-49)30-17-14-13-15-18-30)26(2)22-42(6,56-11)38(29(5)37(53)43(7,45)40(54)58-33)59-39-35(52)32(48(9)10)21-27(3)57-39/h13-15,17-18,23-24,26-29,32-33,35-36,38-39,52H,12,16,19-22,25H2,1-11H3/t26-,27-,28-,29+,32+,33+,35-,36-,38-,39+,42+,43?,44-/m1/s1
• InChIKey: FAUOUIGNKWDKKW-SIXYOMSASA-N
• XLogP: 5.30
• TPSA: 157.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.03
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propyl]-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The IUPAC name of (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propyl]-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 10212935) is (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propyl]-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione.

What is the SMILES notation for (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propyl]-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The canonical SMILES for (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propyl]-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione 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](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C2=NCN(CCCn3cnc(-c4ccccc4)c3)N3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C.

What is the InChIKey of (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propyl]-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The InChIKey is FAUOUIGNKWDKKW-SIXYOMSASA-N. The full InChI is InChI=1S/C44H65FN6O9/c1-12-33-44(8)36-28(4)34(47-25-50(51(36)41(55)60-44)20-16-19-49-23-31(46-24-49)30-17-14-13-15-18-30)26(2)22-42(6,56-11)38(29(5)37(53)43(7,45)40(54)58-33)59-39-35(52)32(48(9)10)21-27(3)57-39/h13-15,17-18,23-24,26-29,32-33,35-36,38-39,52H,12,16,19-22,25H2,1-11H3/t26-,27-,28-,29+,32+,33+,35-,36-,38-,39+,42+,43?,44-/m1/s1.

What are the key properties of (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propyl]-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

(2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propyl]-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione has a molecular weight of 841.03 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R,11S,12S,19S,20R)-5-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-11-ethyl-8-fluoro-4-methoxy-2,4,6,8,12,19-hexamethyl-16-[3-(4-phenylimidazol-1-yl)propyl]-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione is sourced from PubChem (CID 10212935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).