7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methoxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

C56H86ClN5O18 — CID 23004351

About 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methoxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methoxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (PubChem CID 23004351) has the molecular formula C56H86ClN5O18 and a molecular weight of 1152.77 g/mol. Its IUPAC name is 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methoxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methoxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
• PubChem CID: 23004351
• Molecular Formula: C56H86ClN5O18
• Molecular Weight: 1152.77 g/mol
• Exact Mass: 1151.57
• IUPAC Name: 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methoxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(cc3Cl)N(C3CC3)CC(C(=O)O)C4=O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](OC)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C56H86ClN5O18/c1-14-39-56(9)47(60-53(70)80-56)28(3)43(64)27(2)24-54(7,71)48(79-52-45(66)38(61(10)11)23-41(72-12)78-52)29(4)46(30(5)51(69)75-39)77-42-25-55(8,73-13)49(31(6)74-42)76-40(63)17-18-58-19-20-59-36-21-33-37(22-35(36)57)62(32-15-16-32)26-34(44(33)65)50(67)68/h21-22,27-32,34,38-39,41-42,45-49,52,58-59,66,71H,14-20,23-26H2,1-13H3,(H,60,70)(H,67,68)/t27-,28+,29+,30-,31+,34?,38+,39-,41+,42?,45-,46+,47-,48-,49+,52?,54-,55-,56-/m1/s1
• InChIKey: USNZCXNZZFOCDR-PCBMPDDFSA-N
• XLogP: 4.29
• TPSA: 288.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.77
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methoxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

The IUPAC name of 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methoxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (CID 23004351) is 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methoxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.

What is the SMILES notation for 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methoxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

The canonical SMILES for 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methoxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(cc3Cl)N(C3CC3)CC(C(=O)O)C4=O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](OC)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.

What is the InChIKey of 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methoxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

The InChIKey is USNZCXNZZFOCDR-PCBMPDDFSA-N. The full InChI is InChI=1S/C56H86ClN5O18/c1-14-39-56(9)47(60-53(70)80-56)28(3)43(64)27(2)24-54(7,71)48(79-52-45(66)38(61(10)11)23-41(72-12)78-52)29(4)46(30(5)51(69)75-39)77-42-25-55(8,73-13)49(31(6)74-42)76-40(63)17-18-58-19-20-59-36-21-33-37(22-35(36)57)62(32-15-16-32)26-34(44(33)65)50(67)68/h21-22,27-32,34,38-39,41-42,45-49,52,58-59,66,71H,14-20,23-26H2,1-13H3,(H,60,70)(H,67,68)/t27-,28+,29+,30-,31+,34?,38+,39-,41+,42?,45-,46+,47-,48-,49+,52?,54-,55-,56-/m1/s1.

What are the key properties of 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methoxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methoxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid has a molecular weight of 1152.77 g/mol, XLogP of 4.29, 18 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R)-6-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6S)-4-(dimethylamino)-3-hydroxy-6-methoxyoxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is sourced from PubChem (CID 23004351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).