6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,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]oxyethoxy]prop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxylic acid

C54H87N3O16 — CID 91447459

About 6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,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]oxyethoxy]prop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxylic acid

6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,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]oxyethoxy]prop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 91447459) has the molecular formula C54H87N3O16 and a molecular weight of 1034.29 g/mol. Its IUPAC name is 6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,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]oxyethoxy]prop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,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]oxyethoxy]prop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 91447459
• Molecular Formula: C54H87N3O16
• Molecular Weight: 1034.29 g/mol
• Exact Mass: 1033.61
• IUPAC Name: 6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,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]oxyethoxy]prop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxylic acid
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OCCOCC=Cc3ccc4c(c3)c(=O)c(C(=O)O)cn4C)[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/C54H87N3O16/c1-16-41-54(10,65)46(60)34(6)56(13)28-30(2)26-52(8,64)47(73-51-44(59)40(55(11)12)24-31(3)69-51)32(4)45(33(5)50(63)71-41)72-42-27-53(9,66-15)48(35(7)70-42)68-23-22-67-21-17-18-36-19-20-39-37(25-36)43(58)38(49(61)62)29-57(39)14/h17-20,25,29-35,40-42,44-48,51,59-60,64-65H,16,21-24,26-28H2,1-15H3,(H,61,62)/t30-,31-,32+,33-,34-,35+,40+,41-,42?,44-,45+,46+,47-,48+,51+,52-,53-,54-/m1/s1
• InChIKey: LNELSHKHDCPFGR-KYXNVRSJSA-N
• XLogP: 4.21
• TPSA: 237.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.29
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,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]oxyethoxy]prop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,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]oxyethoxy]prop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxylic acid (CID 91447459) is 6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,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]oxyethoxy]prop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,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]oxyethoxy]prop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,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]oxyethoxy]prop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxylic acid is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OCCOCC=Cc3ccc4c(c3)c(=O)c(C(=O)O)cn4C)[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 6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,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]oxyethoxy]prop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is LNELSHKHDCPFGR-KYXNVRSJSA-N. The full InChI is InChI=1S/C54H87N3O16/c1-16-41-54(10,65)46(60)34(6)56(13)28-30(2)26-52(8,64)47(73-51-44(59)40(55(11)12)24-31(3)69-51)32(4)45(33(5)50(63)71-41)72-42-27-53(9,66-15)48(35(7)70-42)68-23-22-67-21-17-18-36-19-20-39-37(25-36)43(58)38(49(61)62)29-57(39)14/h17-20,25,29-35,40-42,44-48,51,59-60,64-65H,16,21-24,26-28H2,1-15H3,(H,61,62)/t30-,31-,32+,33-,34-,35+,40+,41-,42?,44-,45+,46+,47-,48+,51+,52-,53-,54-/m1/s1.

What are the key properties of 6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,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]oxyethoxy]prop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxylic acid?

6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,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]oxyethoxy]prop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1034.29 g/mol, XLogP of 4.21, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[(2S,3S,4R)-6-[[(2R,3S,4S,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]oxyethoxy]prop-1-enyl]-1-methyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 91447459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).