7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-(pyridin-2-ylmethoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid

C62H89ClN6O18 — CID 10418894

About 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-(pyridin-2-ylmethoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid

7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-(pyridin-2-ylmethoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid (PubChem CID 10418894) has the molecular formula C62H89ClN6O18 and a molecular weight of 1241.87 g/mol. Its IUPAC name is 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-(pyridin-2-ylmethoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-(pyridin-2-ylmethoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 10418894
• Molecular Formula: C62H89ClN6O18
• Molecular Weight: 1241.87 g/mol
• Exact Mass: 1240.59
• IUPAC Name: 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-(pyridin-2-ylmethoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[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\OCc2ccccn2)[C@H](C)[C@H]2OC(=O)O[C@@]21C
• InChI: InChI=1S/C62H89ClN6O18/c1-14-46-62(10)54(86-59(76)87-62)34(4)49(67-79-31-38-17-15-16-21-65-38)32(2)28-60(8,77)53(85-58-51(72)45(68(11)12)25-33(3)80-58)35(5)52(36(6)57(75)82-46)84-48-29-61(9,78-13)55(37(7)81-48)83-47(70)20-22-64-23-24-66-43-26-40-44(27-42(43)63)69(39-18-19-39)30-41(50(40)71)56(73)74/h15-17,21,26-27,30,32-37,39,45-46,48,51-55,58,64,66,72,77H,14,18-20,22-25,28-29,31H2,1-13H3,(H,73,74)/b67-49+/t32-,33-,34+,35+,36-,37+,45+,46-,48+,51-,52?,53-,54-,55+,58+,60-,61-,62-/m1/s1
• InChIKey: XOULSSAQVMJUSC-LQXSZDPQSA-N
• XLogP: 7.01
• TPSA: 295.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.87
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-(pyridin-2-ylmethoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-(pyridin-2-ylmethoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid (CID 10418894) is 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-(pyridin-2-ylmethoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-(pyridin-2-ylmethoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-(pyridin-2-ylmethoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid is CC[C@H]1OC(=O)[C@H](C)C(O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCNc3cc4c(=O)c(C(=O)O)cn(C5CC5)c4cc3Cl)[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\OCc2ccccn2)[C@H](C)[C@H]2OC(=O)O[C@@]21C.

What is the InChIKey of 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-(pyridin-2-ylmethoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is XOULSSAQVMJUSC-LQXSZDPQSA-N. The full InChI is InChI=1S/C62H89ClN6O18/c1-14-46-62(10)54(86-59(76)87-62)34(4)49(67-79-31-38-17-15-16-21-65-38)32(2)28-60(8,77)53(85-58-51(72)45(68(11)12)25-33(3)80-58)35(5)52(36(6)57(75)82-46)84-48-29-61(9,78-13)55(37(7)81-48)83-47(70)20-22-64-23-24-66-43-26-40-44(27-42(43)63)69(39-18-19-39)30-41(50(40)71)56(73)74/h15-17,21,26-27,30,32-37,39,45-46,48,51-55,58,64,66,72,77H,14,18-20,22-25,28-29,31H2,1-13H3,(H,73,74)/b67-49+/t32-,33-,34+,35+,36-,37+,45+,46-,48+,51-,52?,53-,54-,55+,58+,60-,61-,62-/m1/s1.

What are the key properties of 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-(pyridin-2-ylmethoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid?

7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-(pyridin-2-ylmethoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1241.87 g/mol, XLogP of 7.01, 20 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,7S,8R,9R,11R,12E,13S,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-hydroxy-1,5,7,9,11,13-hexamethyl-4,16-dioxo-12-(pyridin-2-ylmethoxyimino)-3,15,17-trioxabicyclo[12.3.0]heptadecan-6-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10418894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).