6-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(diethylamino)ethoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C60H101N7O17 — CID 11557203

About 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(diethylamino)ethoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(diethylamino)ethoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 11557203) has the molecular formula C60H101N7O17 and a molecular weight of 1192.50 g/mol. Its IUPAC name is 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(diethylamino)ethoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(diethylamino)ethoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 11557203
• Molecular Formula: C60H101N7O17
• Molecular Weight: 1192.50 g/mol
• Exact Mass: 1191.73
• IUPAC Name: 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(diethylamino)ethoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(dimethylamino)-4-oxo-1,8-naphthyridine-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)CCNCCCc3cnc4c(c3)c(=O)c(C(=O)O)cn4N(C)C)[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)/C(=N\OCCN(CC)CC)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C60H101N7O17/c1-18-44-60(12,76)51(71)36(6)47(63-78-27-26-66(19-2)20-3)34(4)30-58(10,75)52(84-57-49(70)43(64(13)14)28-35(5)79-57)37(7)50(38(8)56(74)81-44)83-46-31-59(11,77-17)53(39(9)80-46)82-45(68)23-25-61-24-21-22-40-29-41-48(69)42(55(72)73)33-67(65(15)16)54(41)62-32-40/h29,32-39,43-44,46,49-53,57,61,70-71,75-76H,18-28,30-31H2,1-17H3,(H,72,73)/b63-47+/t34-,35-,36+,37+,38-,39+,43+,44-,46+,49-,50+,51-,52-,53+,57+,58-,59-,60-/m1/s1
• InChIKey: PTBUUJGDTDNQTI-SVIQLQCDSA-N
• XLogP: 3.70
• TPSA: 295.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.50
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(diethylamino)ethoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(diethylamino)ethoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 11557203) is 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(diethylamino)ethoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(diethylamino)ethoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(diethylamino)ethoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(dimethylamino)-4-oxo-1,8-naphthyridine-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)CCNCCCc3cnc4c(c3)c(=O)c(C(=O)O)cn4N(C)C)[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)/C(=N\OCCN(CC)CC)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(diethylamino)ethoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is PTBUUJGDTDNQTI-SVIQLQCDSA-N. The full InChI is InChI=1S/C60H101N7O17/c1-18-44-60(12,76)51(71)36(6)47(63-78-27-26-66(19-2)20-3)34(4)30-58(10,75)52(84-57-49(70)43(64(13)14)28-35(5)79-57)37(7)50(38(8)56(74)81-44)83-46-31-59(11,77-17)53(39(9)80-46)82-45(68)23-25-61-24-21-22-40-29-41-48(69)42(55(72)73)33-67(65(15)16)54(41)62-32-40/h29,32-39,43-44,46,49-53,57,61,70-71,75-76H,18-28,30-31H2,1-17H3,(H,72,73)/b63-47+/t34-,35-,36+,37+,38-,39+,43+,44-,46+,49-,50+,51-,52-,53+,57+,58-,59-,60-/m1/s1.

What are the key properties of 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(diethylamino)ethoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid?

6-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(diethylamino)ethoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 1192.50 g/mol, XLogP of 3.70, 23 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[3-[(2S,3S,4R,6R)-6-[[(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-10-[2-(diethylamino)ethoxyimino]-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-(dimethylamino)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 11557203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).