(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-quinolin-5-ylpropyl)-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione

C44H64FN5O9 — CID 10234478

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-quinolin-5-ylpropyl)-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-quinolin-5-ylpropyl)-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (PubChem CID 10234478) has the molecular formula C44H64FN5O9 and a molecular weight of 826.02 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-quinolin-5-ylpropyl)-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-quinolin-5-ylpropyl)-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione
• PubChem CID: 10234478
• Molecular Formula: C44H64FN5O9
• Molecular Weight: 826.02 g/mol
• Exact Mass: 825.47
• 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-quinolin-5-ylpropyl)-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(CCCc3cccc4ncccc34)N3C(=O)O[C@@]1(C)[C@H]3[C@@H]2C
• InChI: InChI=1S/C44H64FN5O9/c1-12-33-44(8)36-27(4)34(47-24-49(50(36)41(54)59-44)21-15-17-29-16-13-19-31-30(29)18-14-20-46-31)25(2)23-42(6,55-11)38(28(5)37(52)43(7,45)40(53)57-33)58-39-35(51)32(48(9)10)22-26(3)56-39/h13-14,16,18-20,25-28,32-33,35-36,38-39,51H,12,15,17,21-24H2,1-11H3/t25-,26-,27-,28+,32+,33+,35-,36-,38-,39+,42+,43?,44-/m1/s1
• InChIKey: WZTUVIWIRRCHNL-MLWCSFAISA-N
• XLogP: 5.52
• TPSA: 152.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.02
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-quinolin-5-ylpropyl)-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-quinolin-5-ylpropyl)-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione (CID 10234478) 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-quinolin-5-ylpropyl)-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-quinolin-5-ylpropyl)-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-quinolin-5-ylpropyl)-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(CCCc3cccc4ncccc34)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-quinolin-5-ylpropyl)-10,13-dioxa-15,16,18-triazatricyclo[10.6.2.015,20]icos-1(18)-ene-7,9,14-trione?

The InChIKey is WZTUVIWIRRCHNL-MLWCSFAISA-N. The full InChI is InChI=1S/C44H64FN5O9/c1-12-33-44(8)36-27(4)34(47-24-49(50(36)41(54)59-44)21-15-17-29-16-13-19-31-30(29)18-14-20-46-31)25(2)23-42(6,55-11)38(28(5)37(52)43(7,45)40(53)57-33)58-39-35(51)32(48(9)10)22-26(3)56-39/h13-14,16,18-20,25-28,32-33,35-36,38-39,51H,12,15,17,21-24H2,1-11H3/t25-,26-,27-,28+,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-quinolin-5-ylpropyl)-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-quinolin-5-ylpropyl)-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 826.02 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 13 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-quinolin-5-ylpropyl)-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 10234478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).