[2-(dimethylamino)-2-oxoethyl] 6-[3-[[3-[(2S,3R,4S,6R)-6-[[(3R,4S,5R,6R,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylate

C60H96N4O18 — CID 11297790

About [2-(dimethylamino)-2-oxoethyl] 6-[3-[[3-[(2S,3R,4S,6R)-6-[[(3R,4S,5R,6R,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylate

[2-(dimethylamino)-2-oxoethyl] 6-[3-[[3-[(2S,3R,4S,6R)-6-[[(3R,4S,5R,6R,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylate (PubChem CID 11297790) has the molecular formula C60H96N4O18 and a molecular weight of 1161.44 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 6-[3-[[3-[(2S,3R,4S,6R)-6-[[(3R,4S,5R,6R,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [2-(dimethylamino)-2-oxoethyl] 6-[3-[[3-[(2S,3R,4S,6R)-6-[[(3R,4S,5R,6R,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylate
• PubChem CID: 11297790
• Molecular Formula: C60H96N4O18
• Molecular Weight: 1161.44 g/mol
• Exact Mass: 1160.67
• IUPAC Name: [2-(dimethylamino)-2-oxoethyl] 6-[3-[[3-[(2S,3R,4S,6R)-6-[[(3R,4S,5R,6R,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylate
• SMILES: CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@H](OC(=O)CCNCCCc3ccc4c(c3)c(=O)c(C(=O)OCC(=O)N(C)C)cn4CC)[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)(OC)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C60H96N4O18/c1-18-44-60(11,73)52(70)35(5)48(67)33(3)29-58(9,74-16)53(82-57-50(69)43(62(12)13)27-34(4)77-57)36(6)51(37(7)55(71)79-44)81-47-30-59(10,75-17)54(38(8)78-47)80-46(66)24-26-61-25-20-21-39-22-23-42-40(28-39)49(68)41(31-64(42)19-2)56(72)76-32-45(65)63(14)15/h22-23,28,31,33-38,43-44,47,50-54,57,61,69-70,73H,18-21,24-27,29-30,32H2,1-17H3/t33-,34+,35-,36+,37+,38-,43-,44-,47-,50-,51-,52+,53+,54+,57-,58+,59-,60+/m0/s1
• InChIKey: LKDAHIWLSBUNBC-LEWWLHAXSA-N
• XLogP: 4.18
• TPSA: 269.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.44
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
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'}

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 6-[3-[[3-[(2S,3R,4S,6R)-6-[[(3R,4S,5R,6R,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylate?

The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 6-[3-[[3-[(2S,3R,4S,6R)-6-[[(3R,4S,5R,6R,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylate (CID 11297790) is [2-(dimethylamino)-2-oxoethyl] 6-[3-[[3-[(2S,3R,4S,6R)-6-[[(3R,4S,5R,6R,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 6-[3-[[3-[(2S,3R,4S,6R)-6-[[(3R,4S,5R,6R,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylate?

The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 6-[3-[[3-[(2S,3R,4S,6R)-6-[[(3R,4S,5R,6R,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylate is CC[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@](C)(OC)[C@H](OC(=O)CCNCCCc3ccc4c(c3)c(=O)c(C(=O)OCC(=O)N(C)C)cn4CC)[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)(OC)C[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 6-[3-[[3-[(2S,3R,4S,6R)-6-[[(3R,4S,5R,6R,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylate?

The InChIKey is LKDAHIWLSBUNBC-LEWWLHAXSA-N. The full InChI is InChI=1S/C60H96N4O18/c1-18-44-60(11,73)52(70)35(5)48(67)33(3)29-58(9,74-16)53(82-57-50(69)43(62(12)13)27-34(4)77-57)36(6)51(37(7)55(71)79-44)81-47-30-59(10,75-17)54(38(8)78-47)80-46(66)24-26-61-25-20-21-39-22-23-42-40(28-39)49(68)41(31-64(42)19-2)56(72)76-32-45(65)63(14)15/h22-23,28,31,33-38,43-44,47,50-54,57,61,69-70,73H,18-21,24-27,29-30,32H2,1-17H3/t33-,34+,35-,36+,37+,38-,43-,44-,47-,50-,51-,52+,53+,54+,57-,58+,59-,60+/m0/s1.

What are the key properties of [2-(dimethylamino)-2-oxoethyl] 6-[3-[[3-[(2S,3R,4S,6R)-6-[[(3R,4S,5R,6R,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylate?

[2-(dimethylamino)-2-oxoethyl] 6-[3-[[3-[(2S,3R,4S,6R)-6-[[(3R,4S,5R,6R,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylate has a molecular weight of 1161.44 g/mol, XLogP of 4.18, 20 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)-2-oxoethyl] 6-[3-[[3-[(2S,3R,4S,6R)-6-[[(3R,4S,5R,6R,7R,9S,11R,12R,13S,14S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl]oxy]-4-methoxy-2,4-dimethyloxan-3-yl]oxy-3-oxopropyl]amino]propyl]-1-ethyl-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 11297790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).