6-[3-[3-[(2S,3R,4S,6S)-6-[[(1R,2S,5R,6R,7R,8S,9R,11S,14R)-8-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13,15-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid

C58H92N4O16 — CID 89154621

About 6-[3-[3-[(2S,3R,4S,6S)-6-[[(1R,2S,5R,6R,7R,8S,9R,11S,14R)-8-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13,15-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid

6-[3-[3-[(2S,3R,4S,6S)-6-[[(1R,2S,5R,6R,7R,8S,9R,11S,14R)-8-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13,15-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 89154621) has the molecular formula C58H92N4O16 and a molecular weight of 1101.39 g/mol. Its IUPAC name is 6-[3-[3-[(2S,3R,4S,6S)-6-[[(1R,2S,5R,6R,7R,8S,9R,11S,14R)-8-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13,15-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[3-[(2S,3R,4S,6S)-6-[[(1R,2S,5R,6R,7R,8S,9R,11S,14R)-8-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13,15-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 89154621
• Molecular Formula: C58H92N4O16
• Molecular Weight: 1101.39 g/mol
• Exact Mass: 1100.65
• IUPAC Name: 6-[3-[3-[(2S,3R,4S,6S)-6-[[(1R,2S,5R,6R,7R,8S,9R,11S,14R)-8-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13,15-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](OCCCNCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[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(C)[C@H]2N(C)C(=O)O[C@@]12C
• InChI: InChI=1S/C58H92N4O16/c1-17-43-58(11)49(61(14)55(69)78-58)34(5)45(63)32(3)29-56(9,70-15)50(77-54-47(65)42(60(12)13)27-33(4)73-54)35(6)48(36(7)53(68)75-43)76-44-30-57(10,71-16)51(37(8)74-44)72-26-20-25-59-24-19-21-38-22-23-41-39(28-38)46(64)40(52(66)67)31-62(41)18-2/h22-23,28,31-37,42-44,47-51,54,59,65H,17-21,24-27,29-30H2,1-16H3,(H,66,67)/t32-,33-,34?,35+,36+,37-,42+,43-,44+,47+,48+,49+,50-,51+,54+,56+,57-,58-/m0/s1
• InChIKey: UDNKHVHMDQPHGG-YTHSQHHASA-N
• XLogP: 6.21
• TPSA: 232.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.39
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[(2S,3R,4S,6S)-6-[[(1R,2S,5R,6R,7R,8S,9R,11S,14R)-8-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13,15-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[3-[3-[(2S,3R,4S,6S)-6-[[(1R,2S,5R,6R,7R,8S,9R,11S,14R)-8-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13,15-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 89154621) is 6-[3-[3-[(2S,3R,4S,6S)-6-[[(1R,2S,5R,6R,7R,8S,9R,11S,14R)-8-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13,15-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[3-[3-[(2S,3R,4S,6S)-6-[[(1R,2S,5R,6R,7R,8S,9R,11S,14R)-8-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13,15-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[3-[3-[(2S,3R,4S,6S)-6-[[(1R,2S,5R,6R,7R,8S,9R,11S,14R)-8-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13,15-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid is CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](OCCCNCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CC)[C@H](C)O2)[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(C)[C@H]2N(C)C(=O)O[C@@]12C.

What is the InChIKey of 6-[3-[3-[(2S,3R,4S,6S)-6-[[(1R,2S,5R,6R,7R,8S,9R,11S,14R)-8-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13,15-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is UDNKHVHMDQPHGG-YTHSQHHASA-N. The full InChI is InChI=1S/C58H92N4O16/c1-17-43-58(11)49(61(14)55(69)78-58)34(5)45(63)32(3)29-56(9,70-15)50(77-54-47(65)42(60(12)13)27-33(4)73-54)35(6)48(36(7)53(68)75-43)76-44-30-57(10,71-16)51(37(8)74-44)72-26-20-25-59-24-19-21-38-22-23-41-39(28-38)46(64)40(52(66)67)31-62(41)18-2/h22-23,28,31-37,42-44,47-51,54,59,65H,17-21,24-27,29-30H2,1-16H3,(H,66,67)/t32-,33-,34?,35+,36+,37-,42+,43-,44+,47+,48+,49+,50-,51+,54+,56+,57-,58-/m0/s1.

What are the key properties of 6-[3-[3-[(2S,3R,4S,6S)-6-[[(1R,2S,5R,6R,7R,8S,9R,11S,14R)-8-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13,15-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

6-[3-[3-[(2S,3R,4S,6S)-6-[[(1R,2S,5R,6R,7R,8S,9R,11S,14R)-8-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13,15-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1101.39 g/mol, XLogP of 6.21, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[(2S,3R,4S,6S)-6-[[(1R,2S,5R,6R,7R,8S,9R,11S,14R)-8-[(2R,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13,15-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxypropylamino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 89154621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).