6-[3-[[3-[(2S,3S,4R,6R)-6-[[(2R,5R,6S,7S,9R,11S,14R)-8-[(2S,3R,5S,6S)-5-(dimethylamino)-6-hydroxy-3-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid

C58H92N4O18 — CID 11263311

About 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(2R,5R,6S,7S,9R,11S,14R)-8-[(2S,3R,5S,6S)-5-(dimethylamino)-6-hydroxy-3-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid

6-[3-[[3-[(2S,3S,4R,6R)-6-[[(2R,5R,6S,7S,9R,11S,14R)-8-[(2S,3R,5S,6S)-5-(dimethylamino)-6-hydroxy-3-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 11263311) has the molecular formula C58H92N4O18 and a molecular weight of 1133.38 g/mol. Its IUPAC name is 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(2R,5R,6S,7S,9R,11S,14R)-8-[(2S,3R,5S,6S)-5-(dimethylamino)-6-hydroxy-3-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(2R,5R,6S,7S,9R,11S,14R)-8-[(2S,3R,5S,6S)-5-(dimethylamino)-6-hydroxy-3-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 11263311
• Molecular Formula: C58H92N4O18
• Molecular Weight: 1133.38 g/mol
• Exact Mass: 1132.64
• IUPAC Name: 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(2R,5R,6S,7S,9R,11S,14R)-8-[(2S,3R,5S,6S)-5-(dimethylamino)-6-hydroxy-3-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(2-methoxyethyl)-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](OC(=O)CCNCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CCOC)[C@H](C)O2)[C@H](C)C(O[C@H]2O[C@H](O)[C@@H](N(C)C)C[C@H]2C)[C@](C)(O)C[C@H](C)CN(C)[C@H](C)C2OC(=O)OC21C
• InChI: InChI=1S/C58H92N4O18/c1-16-43-58(10)49(78-55(69)80-58)36(6)61(13)30-32(2)28-56(8,70)48(77-54-33(3)26-42(60(11)12)53(68)79-54)34(4)47(35(5)52(67)74-43)76-45-29-57(9,72-15)50(37(7)73-45)75-44(63)21-23-59-22-17-18-38-19-20-41-39(27-38)46(64)40(51(65)66)31-62(41)24-25-71-14/h19-20,27,31-37,42-43,45,47-50,53-54,59,68,70H,16-18,21-26,28-30H2,1-15H3,(H,65,66)/t32-,33+,34-,35+,36+,37-,42-,43+,45-,47-,48?,49?,50-,53-,54-,56+,57+,58?/m0/s1
• InChIKey: JVZGOJDQSBMFKX-LZIVCBNISA-N
• XLogP: 5.11
• TPSA: 261.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.38
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(2R,5R,6S,7S,9R,11S,14R)-8-[(2S,3R,5S,6S)-5-(dimethylamino)-6-hydroxy-3-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(2R,5R,6S,7S,9R,11S,14R)-8-[(2S,3R,5S,6S)-5-(dimethylamino)-6-hydroxy-3-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid (CID 11263311) is 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(2R,5R,6S,7S,9R,11S,14R)-8-[(2S,3R,5S,6S)-5-(dimethylamino)-6-hydroxy-3-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(2R,5R,6S,7S,9R,11S,14R)-8-[(2S,3R,5S,6S)-5-(dimethylamino)-6-hydroxy-3-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(2R,5R,6S,7S,9R,11S,14R)-8-[(2S,3R,5S,6S)-5-(dimethylamino)-6-hydroxy-3-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(2-methoxyethyl)-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](OC(=O)CCNCCCc3ccc4c(c3)c(=O)c(C(=O)O)cn4CCOC)[C@H](C)O2)[C@H](C)C(O[C@H]2O[C@H](O)[C@@H](N(C)C)C[C@H]2C)[C@](C)(O)C[C@H](C)CN(C)[C@H](C)C2OC(=O)OC21C.

What is the InChIKey of 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(2R,5R,6S,7S,9R,11S,14R)-8-[(2S,3R,5S,6S)-5-(dimethylamino)-6-hydroxy-3-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid?

The InChIKey is JVZGOJDQSBMFKX-LZIVCBNISA-N. The full InChI is InChI=1S/C58H92N4O18/c1-16-43-58(10)49(78-55(69)80-58)36(6)61(13)30-32(2)28-56(8,70)48(77-54-33(3)26-42(60(11)12)53(68)79-54)34(4)47(35(5)52(67)74-43)76-45-29-57(9,72-15)50(37(7)73-45)75-44(63)21-23-59-22-17-18-38-19-20-41-39(27-38)46(64)40(51(65)66)31-62(41)24-25-71-14/h19-20,27,31-37,42-43,45,47-50,53-54,59,68,70H,16-18,21-26,28-30H2,1-15H3,(H,65,66)/t32-,33+,34-,35+,36+,37-,42-,43+,45-,47-,48?,49?,50-,53-,54-,56+,57+,58?/m0/s1.

What are the key properties of 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(2R,5R,6S,7S,9R,11S,14R)-8-[(2S,3R,5S,6S)-5-(dimethylamino)-6-hydroxy-3-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid?

6-[3-[[3-[(2S,3S,4R,6R)-6-[[(2R,5R,6S,7S,9R,11S,14R)-8-[(2S,3R,5S,6S)-5-(dimethylamino)-6-hydroxy-3-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1133.38 g/mol, XLogP of 5.11, 19 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(2R,5R,6S,7S,9R,11S,14R)-8-[(2S,3R,5S,6S)-5-(dimethylamino)-6-hydroxy-3-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13,14-heptamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(2-methoxyethyl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 11263311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).