7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-hydroxy-4-methoxy-2-methyloxan-3-yl]amino]-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid

C55H88ClN5O17 — CID 59803916

About 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-hydroxy-4-methoxy-2-methyloxan-3-yl]amino]-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid

7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-hydroxy-4-methoxy-2-methyloxan-3-yl]amino]-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid (PubChem CID 59803916) has the molecular formula C55H88ClN5O17 and a molecular weight of 1126.78 g/mol. Its IUPAC name is 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-hydroxy-4-methoxy-2-methyloxan-3-yl]amino]-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-hydroxy-4-methoxy-2-methyloxan-3-yl]amino]-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 59803916
• Molecular Formula: C55H88ClN5O17
• Molecular Weight: 1126.78 g/mol
• Exact Mass: 1125.59
• IUPAC Name: 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-hydroxy-4-methoxy-2-methyloxan-3-yl]amino]-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](O)(OC)[C@@H](NC(=O)CCOCCNc3cc4c(=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)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C55H88ClN5O17/c1-14-41-54(9,70)48(65)32(6)60(12)26-28(2)24-53(8,69)49(78-52-45(64)40(59(10)11)21-29(3)74-52)30(4)46(31(5)51(68)76-41)77-43-25-55(71,72-13)47(33(7)75-43)58-42(62)17-19-73-20-18-57-38-22-35-39(23-37(38)56)61(34-15-16-34)27-36(44(35)63)50(66)67/h22-23,27-34,40-41,43,45-49,52,57,64-65,69-71H,14-21,24-26H2,1-13H3,(H,58,62)(H,66,67)/t28-,29-,30+,31-,32-,33+,40+,41-,43+,45-,46+,47+,48-,49-,52+,53-,54-,55-/m1/s1
• InChIKey: OAEFNSRBMGXYBM-CEOCKFIWSA-N
• XLogP: 3.47
• TPSA: 289.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.78
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-hydroxy-4-methoxy-2-methyloxan-3-yl]amino]-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-hydroxy-4-methoxy-2-methyloxan-3-yl]amino]-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid (CID 59803916) is 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-hydroxy-4-methoxy-2-methyloxan-3-yl]amino]-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-hydroxy-4-methoxy-2-methyloxan-3-yl]amino]-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-hydroxy-4-methoxy-2-methyloxan-3-yl]amino]-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](O)(OC)[C@@H](NC(=O)CCOCCNc3cc4c(=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)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-hydroxy-4-methoxy-2-methyloxan-3-yl]amino]-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is OAEFNSRBMGXYBM-CEOCKFIWSA-N. The full InChI is InChI=1S/C55H88ClN5O17/c1-14-41-54(9,70)48(65)32(6)60(12)26-28(2)24-53(8,69)49(78-52-45(64)40(59(10)11)21-29(3)74-52)30(4)46(31(5)51(68)76-41)77-43-25-55(71,72-13)47(33(7)75-43)58-42(62)17-19-73-20-18-57-38-22-35-39(23-37(38)56)61(34-15-16-34)27-36(44(35)63)50(66)67/h22-23,27-34,40-41,43,45-49,52,57,64-65,69-71H,14-21,24-26H2,1-13H3,(H,58,62)(H,66,67)/t28-,29-,30+,31-,32-,33+,40+,41-,43+,45-,46+,47+,48-,49-,52+,53-,54-,55-/m1/s1.

What are the key properties of 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-hydroxy-4-methoxy-2-methyloxan-3-yl]amino]-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid?

7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-hydroxy-4-methoxy-2-methyloxan-3-yl]amino]-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1126.78 g/mol, XLogP of 3.47, 17 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-cyclopropyl-6-[2-[3-[[(2S,3S,4R,6R)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-13-yl]oxy]-4-hydroxy-4-methoxy-2-methyloxan-3-yl]amino]-3-oxopropoxy]ethylamino]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 59803916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).