6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11R,12S,13R)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-7,11,12-trihydroxy-10-hydroxyimino-3,5,7,9,12-pentamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid

C54H86N4O18 — CID 89233399

About 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11R,12S,13R)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-7,11,12-trihydroxy-10-hydroxyimino-3,5,7,9,12-pentamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid

6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11R,12S,13R)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-7,11,12-trihydroxy-10-hydroxyimino-3,5,7,9,12-pentamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 89233399) has the molecular formula C54H86N4O18 and a molecular weight of 1079.29 g/mol. Its IUPAC name is 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11R,12S,13R)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-7,11,12-trihydroxy-10-hydroxyimino-3,5,7,9,12-pentamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11R,12S,13R)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-7,11,12-trihydroxy-10-hydroxyimino-3,5,7,9,12-pentamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 89233399
• Molecular Formula: C54H86N4O18
• Molecular Weight: 1079.29 g/mol
• Exact Mass: 1078.59
• IUPAC Name: 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11R,12S,13R)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-7,11,12-trihydroxy-10-hydroxyimino-3,5,7,9,12-pentamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](OC(=O)CCNCCOCCCc3ccc4c(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)(O)C[C@@H](C)/C(=N\O)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C54H86N4O18/c1-13-40-54(9,67)48(62)43(56-68)29(3)27-53(8,66)49(76-52-45(61)38(57(10)11)24-30(4)71-52)31(5)46(32(6)51(65)73-40)75-42-26-39(69-12)47(33(7)72-42)74-41(59)19-20-55-21-23-70-22-15-16-34-17-18-37-35(25-34)44(60)36(50(63)64)28-58(37)14-2/h17-18,25,28-33,38-40,42,45-49,52,55,61-62,66-68H,13-16,19-24,26-27H2,1-12H3,(H,63,64)/b56-43+/t29-,30+,31+,32-,33+,38+,39-,40-,42+,45-,46+,47+,48-,49-,52-,53-,54-/m1/s1
• InChIKey: GBIVECJHNCSRGR-JMMUCNHNSA-N
• XLogP: 3.23
• TPSA: 296.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.29
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11R,12S,13R)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-7,11,12-trihydroxy-10-hydroxyimino-3,5,7,9,12-pentamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11R,12S,13R)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-7,11,12-trihydroxy-10-hydroxyimino-3,5,7,9,12-pentamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 89233399) is 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11R,12S,13R)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-7,11,12-trihydroxy-10-hydroxyimino-3,5,7,9,12-pentamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11R,12S,13R)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-7,11,12-trihydroxy-10-hydroxyimino-3,5,7,9,12-pentamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11R,12S,13R)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-7,11,12-trihydroxy-10-hydroxyimino-3,5,7,9,12-pentamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](OC(=O)CCNCCOCCCc3ccc4c(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)(O)C[C@@H](C)/C(=N\O)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11R,12S,13R)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-7,11,12-trihydroxy-10-hydroxyimino-3,5,7,9,12-pentamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is GBIVECJHNCSRGR-JMMUCNHNSA-N. The full InChI is InChI=1S/C54H86N4O18/c1-13-40-54(9,67)48(62)43(56-68)29(3)27-53(8,66)49(76-52-45(61)38(57(10)11)24-30(4)71-52)31(5)46(32(6)51(65)73-40)75-42-26-39(69-12)47(33(7)72-42)74-41(59)19-20-55-21-23-70-22-15-16-34-17-18-37-35(25-34)44(60)36(50(63)64)28-58(37)14-2/h17-18,25,28-33,38-40,42,45-49,52,55,61-62,66-68H,13-16,19-24,26-27H2,1-12H3,(H,63,64)/b56-43+/t29-,30+,31+,32-,33+,38+,39-,40-,42+,45-,46+,47+,48-,49-,52-,53-,54-/m1/s1.

What are the key properties of 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11R,12S,13R)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-7,11,12-trihydroxy-10-hydroxyimino-3,5,7,9,12-pentamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11R,12S,13R)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-7,11,12-trihydroxy-10-hydroxyimino-3,5,7,9,12-pentamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1079.29 g/mol, XLogP of 3.23, 20 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11R,12S,13R)-6-[(2R,3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-7,11,12-trihydroxy-10-hydroxyimino-3,5,7,9,12-pentamethyl-2-oxo-oxacyclotridec-4-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]propyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 89233399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).