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

C58H91FN4O18 — CID 59821971

About 1-cyclopropyl-7-[2-[2-[[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-7-[2-[2-[[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 59821971) has the molecular formula C58H91FN4O18 and a molecular weight of 1151.37 g/mol. Its IUPAC name is 1-cyclopropyl-7-[2-[2-[[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[2-[2-[[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 59821971
• Molecular Formula: C58H91FN4O18
• Molecular Weight: 1151.37 g/mol
• Exact Mass: 1150.63
• IUPAC Name: 1-cyclopropyl-7-[2-[2-[[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCOCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C58H91FN4O18/c1-15-43-58(10,72)50(68)32(4)46(65)30(2)27-56(8,73-13)51(81-55-48(67)42(62(11)12)24-31(3)76-55)33(5)49(34(6)54(71)78-43)80-45-28-57(9,74-14)52(35(7)77-45)79-44(64)18-19-60-20-22-75-23-21-61-40-26-41-37(25-39(40)59)47(66)38(53(69)70)29-63(41)36-16-17-36/h25-26,29-36,42-43,45,48-52,55,60-61,67-68,72H,15-24,27-28H2,1-14H3,(H,69,70)/t30-,31-,32+,33+,34-,35+,42+,43-,45?,48-,49+,50-,51-,52+,55?,56-,57-,58-/m1/s1
• InChIKey: IEPUMUOKTGTQJC-POCBJSKOSA-N
• XLogP: 4.59
• TPSA: 281.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.37
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-7-[2-[2-[[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[2-[2-[[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 59821971) is 1-cyclopropyl-7-[2-[2-[[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[2-[2-[[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[2-[2-[[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(=O)CCNCCOCCNc3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

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

The InChIKey is IEPUMUOKTGTQJC-POCBJSKOSA-N. The full InChI is InChI=1S/C58H91FN4O18/c1-15-43-58(10,72)50(68)32(4)46(65)30(2)27-56(8,73-13)51(81-55-48(67)42(62(11)12)24-31(3)76-55)33(5)49(34(6)54(71)78-43)80-45-28-57(9,74-14)52(35(7)77-45)79-44(64)18-19-60-20-22-75-23-21-61-40-26-41-37(25-39(40)59)47(66)38(53(69)70)29-63(41)36-16-17-36/h25-26,29-36,42-43,45,48-52,55,60-61,67-68,72H,15-24,27-28H2,1-14H3,(H,69,70)/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 1-cyclopropyl-7-[2-[2-[[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid?

1-cyclopropyl-7-[2-[2-[[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1151.37 g/mol, XLogP of 4.59, 21 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[2-[2-[[3-[(2S,3S,4R)-6-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]ethoxy]ethylamino]-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59821971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).