1-cyclopropyl-7-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-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-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

C57H91N5O17 — CID 10197507

About 1-cyclopropyl-7-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-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-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid

1-cyclopropyl-7-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-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-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (PubChem CID 10197507) has the molecular formula C57H91N5O17 and a molecular weight of 1118.37 g/mol. Its IUPAC name is 1-cyclopropyl-7-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-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-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopropyl-7-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-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-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
• PubChem CID: 10197507
• Molecular Formula: C57H91N5O17
• Molecular Weight: 1118.37 g/mol
• Exact Mass: 1117.64
• IUPAC Name: 1-cyclopropyl-7-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-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-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-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)CCNCCNc3ccc4c(c3)N(C3CC3)CC(C(=O)O)C4=O)[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/C57H91N5O17/c1-15-42-57(10)49(78-54(69)79-57)34(6)61(13)28-30(2)26-55(8,70)48(77-53-46(65)41(60(11)12)24-31(3)72-53)32(4)47(33(5)52(68)74-42)76-44-27-56(9,71-14)50(35(7)73-44)75-43(63)20-21-58-22-23-59-36-16-19-38-40(25-36)62(37-17-18-37)29-39(45(38)64)51(66)67/h16,19,25,30-35,37,39,41-42,44,46-50,53,58-59,65,70H,15,17-18,20-24,26-29H2,1-14H3,(H,66,67)/t30-,31-,32+,33-,34-,35+,39?,41+,42-,44+,46-,47+,48-,49+,50+,53+,55-,56-,57-/m1/s1
• InChIKey: KBMBOQIKQMKUHT-LUNYOSLLSA-N
• XLogP: 4.59
• TPSA: 262.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.37
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
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 1-cyclopropyl-7-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-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-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

The IUPAC name of 1-cyclopropyl-7-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-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-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid (CID 10197507) is 1-cyclopropyl-7-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-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-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid.

What is the SMILES notation for 1-cyclopropyl-7-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-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-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

The canonical SMILES for 1-cyclopropyl-7-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-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-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-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)CCNCCNc3ccc4c(c3)N(C3CC3)CC(C(=O)O)C4=O)[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-7-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-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-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

The InChIKey is KBMBOQIKQMKUHT-LUNYOSLLSA-N. The full InChI is InChI=1S/C57H91N5O17/c1-15-42-57(10)49(78-54(69)79-57)34(6)61(13)28-30(2)26-55(8,70)48(77-53-46(65)41(60(11)12)24-31(3)72-53)32(4)47(33(5)52(68)74-42)76-44-27-56(9,71-14)50(35(7)73-44)75-43(63)20-21-58-22-23-59-36-16-19-38-40(25-36)62(37-17-18-37)29-39(45(38)64)51(66)67/h16,19,25,30-35,37,39,41-42,44,46-50,53,58-59,65,70H,15,17-18,20-24,26-29H2,1-14H3,(H,66,67)/t30-,31-,32+,33-,34-,35+,39?,41+,42-,44+,46-,47+,48-,49+,50+,53+,55-,56-,57-/m1/s1.

What are the key properties of 1-cyclopropyl-7-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-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-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid?

1-cyclopropyl-7-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-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-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid has a molecular weight of 1118.37 g/mol, XLogP of 4.59, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-7-[2-[[3-[(2S,3S,4R,6R)-6-[[(1R,2R,5R,6S,7S,8R,9R,11R,14R,15S)-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-3-oxopropyl]amino]ethylamino]-4-oxo-2,3-dihydroquinoline-3-carboxylic acid is sourced from PubChem (CID 10197507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).