7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-propoxyimino-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid

C58H92ClN5O17 — CID 23327700

About 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-propoxyimino-oxacyclotetradec-4-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-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-propoxyimino-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid (PubChem CID 23327700) has the molecular formula C58H92ClN5O17 and a molecular weight of 1166.84 g/mol. Its IUPAC name is 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-propoxyimino-oxacyclotetradec-4-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-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-propoxyimino-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 23327700
• Molecular Formula: C58H92ClN5O17
• Molecular Weight: 1166.84 g/mol
• Exact Mass: 1165.62
• IUPAC Name: 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-propoxyimino-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCCO/N=C1\[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[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(=O)O[C@H](CC)[C@@](C)(O)[C@@H](O)[C@H]1C
• InChI: InChI=1S/C58H92ClN5O17/c1-15-23-75-62-46-30(3)27-56(9,72)51(81-55-48(67)42(63(12)13)24-31(4)76-55)33(6)49(34(7)54(71)78-43(16-2)58(11,73)50(68)32(46)5)80-45-28-57(10,74-14)52(35(8)77-45)79-44(65)19-20-60-21-22-61-40-25-37-41(26-39(40)59)64(36-17-18-36)29-38(47(37)66)53(69)70/h25-26,29-36,42-43,45,48-52,55,60-61,67-68,72-73H,15-24,27-28H2,1-14H3,(H,69,70)/b62-46+/t30-,31-,32+,33+,34-,35+,42+,43-,45+,48-,49?,50+,51-,52+,55+,56-,57-,58-/m1/s1
• InChIKey: LJIRNUOCKHOODM-ZBMNPZIUSA-N
• XLogP: 5.64
• TPSA: 287.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1166.84
LogP ≤ 5	5.64
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': '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-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-propoxyimino-oxacyclotetradec-4-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-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-propoxyimino-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid (CID 23327700) is 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-propoxyimino-oxacyclotetradec-4-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-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-propoxyimino-oxacyclotetradec-4-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-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-propoxyimino-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid is CCCO/N=C1\[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[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(=O)O[C@H](CC)[C@@](C)(O)[C@@H](O)[C@H]1C.

What is the InChIKey of 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-propoxyimino-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is LJIRNUOCKHOODM-ZBMNPZIUSA-N. The full InChI is InChI=1S/C58H92ClN5O17/c1-15-23-75-62-46-30(3)27-56(9,72)51(81-55-48(67)42(63(12)13)24-31(4)76-55)33(6)49(34(7)54(71)78-43(16-2)58(11,73)50(68)32(46)5)80-45-28-57(10,74-14)52(35(8)77-45)79-44(65)19-20-60-21-22-61-40-25-37-41(26-39(40)59)64(36-17-18-36)29-38(47(37)66)53(69)70/h25-26,29-36,42-43,45,48-52,55,60-61,67-68,72-73H,15-24,27-28H2,1-14H3,(H,69,70)/b62-46+/t30-,31-,32+,33+,34-,35+,42+,43-,45+,48-,49?,50+,51-,52+,55+,56-,57-,58-/m1/s1.

What are the key properties of 7-chloro-1-cyclopropyl-6-[2-[[3-[(2S,3S,4R,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-propoxyimino-oxacyclotetradec-4-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-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-propoxyimino-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1166.84 g/mol, XLogP of 5.64, 20 rotatable bonds, 7 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,6R)-6-[[(3R,5S,6R,7R,9R,10E,11S,12S,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-propoxyimino-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethylamino]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 23327700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).