9-chloro-8-[2-[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-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-6-oxo-2,3-dihydro-1H-[1,3]oxazino[3,2-a]quinoline-5-carboxylic acid

C58H93ClN4O19 — CID 11651088

About 9-chloro-8-[2-[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-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-6-oxo-2,3-dihydro-1H-[1,3]oxazino[3,2-a]quinoline-5-carboxylic acid

9-chloro-8-[2-[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-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-6-oxo-2,3-dihydro-1H-[1,3]oxazino[3,2-a]quinoline-5-carboxylic acid (PubChem CID 11651088) has the molecular formula C58H93ClN4O19 and a molecular weight of 1185.84 g/mol. Its IUPAC name is 9-chloro-8-[2-[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-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-6-oxo-2,3-dihydro-1H-[1,3]oxazino[3,2-a]quinoline-5-carboxylic acid.

Molecular Properties

• Compound Name: 9-chloro-8-[2-[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-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-6-oxo-2,3-dihydro-1H-[1,3]oxazino[3,2-a]quinoline-5-carboxylic acid
• PubChem CID: 11651088
• Molecular Formula: C58H93ClN4O19
• Molecular Weight: 1185.84 g/mol
• Exact Mass: 1184.61
• IUPAC Name: 9-chloro-8-[2-[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-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-6-oxo-2,3-dihydro-1H-[1,3]oxazino[3,2-a]quinoline-5-carboxylic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOCCNc3cc4c(=O)c(C(=O)O)c5n(c4cc3Cl)CCCO5)[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/C58H93ClN4O19/c1-15-42-58(10,72)49(67)35(6)62(13)30-31(2)28-56(8,71)50(82-55-47(66)41(61(11)12)25-32(3)77-55)33(4)48(34(5)54(70)79-42)81-44-29-57(9,73-14)51(36(7)78-44)80-43(64)17-21-74-23-24-75-22-18-60-39-26-37-40(27-38(39)59)63-19-16-20-76-52(63)45(46(37)65)53(68)69/h26-27,31-36,41-42,44,47-51,55,60,66-67,71-72H,15-25,28-30H2,1-14H3,(H,68,69)/t31-,32-,33+,34-,35-,36+,41+,42-,44+,47-,48+,49-,50-,51+,55+,56-,57-,58-/m1/s1
• InChIKey: HTZFMOAOOGJYFX-NMJDMPLNSA-N
• XLogP: 4.44
• TPSA: 285.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 19
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.84
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-[2-[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-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-6-oxo-2,3-dihydro-1H-[1,3]oxazino[3,2-a]quinoline-5-carboxylic acid?

The IUPAC name of 9-chloro-8-[2-[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-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-6-oxo-2,3-dihydro-1H-[1,3]oxazino[3,2-a]quinoline-5-carboxylic acid (CID 11651088) is 9-chloro-8-[2-[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-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-6-oxo-2,3-dihydro-1H-[1,3]oxazino[3,2-a]quinoline-5-carboxylic acid.

What is the SMILES notation for 9-chloro-8-[2-[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-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-6-oxo-2,3-dihydro-1H-[1,3]oxazino[3,2-a]quinoline-5-carboxylic acid?

The canonical SMILES for 9-chloro-8-[2-[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-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-6-oxo-2,3-dihydro-1H-[1,3]oxazino[3,2-a]quinoline-5-carboxylic acid is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(=O)CCOCCOCCNc3cc4c(=O)c(C(=O)O)c5n(c4cc3Cl)CCCO5)[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 9-chloro-8-[2-[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-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-6-oxo-2,3-dihydro-1H-[1,3]oxazino[3,2-a]quinoline-5-carboxylic acid?

The InChIKey is HTZFMOAOOGJYFX-NMJDMPLNSA-N. The full InChI is InChI=1S/C58H93ClN4O19/c1-15-42-58(10,72)49(67)35(6)62(13)30-31(2)28-56(8,71)50(82-55-47(66)41(61(11)12)25-32(3)77-55)33(4)48(34(5)54(70)79-42)81-44-29-57(9,73-14)51(36(7)78-44)80-43(64)17-21-74-23-24-75-22-18-60-39-26-37-40(27-38(39)59)63-19-16-20-76-52(63)45(46(37)65)53(68)69/h26-27,31-36,41-42,44,47-51,55,60,66-67,71-72H,15-25,28-30H2,1-14H3,(H,68,69)/t31-,32-,33+,34-,35-,36+,41+,42-,44+,47-,48+,49-,50-,51+,55+,56-,57-,58-/m1/s1.

What are the key properties of 9-chloro-8-[2-[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-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-6-oxo-2,3-dihydro-1H-[1,3]oxazino[3,2-a]quinoline-5-carboxylic acid?

9-chloro-8-[2-[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-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-6-oxo-2,3-dihydro-1H-[1,3]oxazino[3,2-a]quinoline-5-carboxylic acid has a molecular weight of 1185.84 g/mol, XLogP of 4.44, 19 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-8-[2-[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-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropoxy]ethoxy]ethylamino]-6-oxo-2,3-dihydro-1H-[1,3]oxazino[3,2-a]quinoline-5-carboxylic acid is sourced from PubChem (CID 11651088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).