1-cyclopropyl-6-[2-[3-[[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-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-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-7-fluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid

C60H92FN5O20 — CID 21457948

About 1-cyclopropyl-6-[2-[3-[[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-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-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-7-fluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-6-[2-[3-[[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-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-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-7-fluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid (PubChem CID 21457948) has the molecular formula C60H92FN5O20 and a molecular weight of 1222.41 g/mol. Its IUPAC name is 1-cyclopropyl-6-[2-[3-[[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-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-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-7-fluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-[2-[3-[[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-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-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-7-fluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 21457948
• Molecular Formula: C60H92FN5O20
• Molecular Weight: 1222.41 g/mol
• Exact Mass: 1221.63
• IUPAC Name: 1-cyclopropyl-6-[2-[3-[[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-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-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-7-fluoro-5-methoxy-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)CNC(=O)CCOCCNc3c(F)cc4c(c3OC)c(=O)c(C(=O)O)cn4C3CC3)[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)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]12C
• InChI: InChI=1S/C60H92FN5O20/c1-16-41-60(10)52(85-57(74)86-60)34(6)65(13)28-30(2)25-58(8,75)51(84-56-48(70)40(64(11)12)23-31(3)79-56)32(4)49(33(5)55(73)81-41)83-44-26-59(9,77-15)53(35(7)80-44)82-43(68)27-63-42(67)19-21-78-22-20-62-46-38(61)24-39-45(50(46)76-14)47(69)37(54(71)72)29-66(39)36-17-18-36/h24,29-36,40-41,44,48-49,51-53,56,62,70,75H,16-23,25-28H2,1-15H3,(H,63,67)(H,71,72)/t30-,31+,32+,33+,34+,35-,40-,41-,44-,48+,49-,51+,52+,53-,56-,58+,59+,60+/m0/s1
• InChIKey: KVRWHRHRIDRGNL-FIPKZJSHSA-N
• XLogP: 4.76
• TPSA: 300.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1222.41
LogP ≤ 5	4.76
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'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-[2-[3-[[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-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-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-7-fluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-6-[2-[3-[[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-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-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-7-fluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid (CID 21457948) is 1-cyclopropyl-6-[2-[3-[[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-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-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-7-fluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-6-[2-[3-[[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-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-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-7-fluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-6-[2-[3-[[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-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-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-7-fluoro-5-methoxy-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)CNC(=O)CCOCCNc3c(F)cc4c(c3OC)c(=O)c(C(=O)O)cn4C3CC3)[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)CN(C)[C@H](C)[C@H]2OC(=O)O[C@]12C.

What is the InChIKey of 1-cyclopropyl-6-[2-[3-[[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-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-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-7-fluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid?

The InChIKey is KVRWHRHRIDRGNL-FIPKZJSHSA-N. The full InChI is InChI=1S/C60H92FN5O20/c1-16-41-60(10)52(85-57(74)86-60)34(6)65(13)28-30(2)25-58(8,75)51(84-56-48(70)40(64(11)12)23-31(3)79-56)32(4)49(33(5)55(73)81-41)83-44-26-59(9,77-15)53(35(7)80-44)82-43(68)27-63-42(67)19-21-78-22-20-62-46-38(61)24-39-45(50(46)76-14)47(69)37(54(71)72)29-66(39)36-17-18-36/h24,29-36,40-41,44,48-49,51-53,56,62,70,75H,16-23,25-28H2,1-15H3,(H,63,67)(H,71,72)/t30-,31+,32+,33+,34+,35-,40-,41-,44-,48+,49-,51+,52+,53-,56-,58+,59+,60+/m0/s1.

What are the key properties of 1-cyclopropyl-6-[2-[3-[[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-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-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-7-fluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-6-[2-[3-[[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-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-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-7-fluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1222.41 g/mol, XLogP of 4.76, 20 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-[2-[3-[[2-[(2S,3S,4R,6R)-6-[[(1R,2S,5R,6S,7R,8R,9R,11S,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-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-2-oxoethyl]amino]-3-oxopropoxy]ethylamino]-7-fluoro-5-methoxy-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 21457948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).