(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[3-[benzyl(quinolin-3-yl)amino]propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C50H69FN4O10 — CID 171349948

About (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[3-[benzyl(quinolin-3-yl)amino]propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[3-[benzyl(quinolin-3-yl)amino]propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 171349948) has the molecular formula C50H69FN4O10 and a molecular weight of 905.12 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[3-[benzyl(quinolin-3-yl)amino]propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[3-[benzyl(quinolin-3-yl)amino]propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 171349948
• Molecular Formula: C50H69FN4O10
• Molecular Weight: 905.12 g/mol
• Exact Mass: 904.50
• IUPAC Name: (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[3-[benzyl(quinolin-3-yl)amino]propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-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](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(Cc3ccccc3)c3cnc4ccccc4c3)C(=O)O[C@]12C
• InChI: InChI=1S/C50H69FN4O10/c1-12-39-50(8)42(55(47(60)65-50)24-18-23-54(29-34-19-14-13-15-20-34)36-26-35-21-16-17-22-37(35)52-28-36)32(4)40(56)30(2)27-48(6,61-11)44(33(5)43(58)49(7,51)46(59)63-39)64-45-41(57)38(53(9)10)25-31(3)62-45/h13-17,19-22,26,28,30-33,38-39,41-42,44-45,57H,12,18,23-25,27,29H2,1-11H3/t30-,31-,32+,33+,38+,39-,41-,42-,44-,45+,48+,49+,50-/m1/s1
• InChIKey: YBQXXDDPMBISLY-FWFIUMGDSA-N
• XLogP: 6.93
• TPSA: 157.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.12
LogP ≤ 5	6.93
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 (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[3-[benzyl(quinolin-3-yl)amino]propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[3-[benzyl(quinolin-3-yl)amino]propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 171349948) is (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[3-[benzyl(quinolin-3-yl)amino]propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-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,9S,11R,13R,14R)-15-[3-[benzyl(quinolin-3-yl)amino]propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[3-[benzyl(quinolin-3-yl)amino]propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-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](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCN(Cc3ccccc3)c3cnc4ccccc4c3)C(=O)O[C@]12C.

What is the InChIKey of (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[3-[benzyl(quinolin-3-yl)amino]propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is YBQXXDDPMBISLY-FWFIUMGDSA-N. The full InChI is InChI=1S/C50H69FN4O10/c1-12-39-50(8)42(55(47(60)65-50)24-18-23-54(29-34-19-14-13-15-20-34)36-26-35-21-16-17-22-37(35)52-28-36)32(4)40(56)30(2)27-48(6,61-11)44(33(5)43(58)49(7,51)46(59)63-39)64-45-41(57)38(53(9)10)25-31(3)62-45/h13-17,19-22,26,28,30-33,38-39,41-42,44-45,57H,12,18,23-25,27,29H2,1-11H3/t30-,31-,32+,33+,38+,39-,41-,42-,44-,45+,48+,49+,50-/m1/s1.

What are the key properties of (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[3-[benzyl(quinolin-3-yl)amino]propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[3-[benzyl(quinolin-3-yl)amino]propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 905.12 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,8R,9S,11R,13R,14R)-15-[3-[benzyl(quinolin-3-yl)amino]propyl]-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 171349948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).