6-[2-[[3-[(2S,3R,4S,6S)-6-[[(3R,4R,5R,6S,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]ethoxy]-1-ethyl-4-oxoquinoline-3-carboxylic acid

C55H87N3O18 — CID 58966234

About 6-[2-[[3-[(2S,3R,4S,6S)-6-[[(3R,4R,5R,6S,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]ethoxy]-1-ethyl-4-oxoquinoline-3-carboxylic acid

6-[2-[[3-[(2S,3R,4S,6S)-6-[[(3R,4R,5R,6S,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]ethoxy]-1-ethyl-4-oxoquinoline-3-carboxylic acid (PubChem CID 58966234) has the molecular formula C55H87N3O18 and a molecular weight of 1078.30 g/mol. Its IUPAC name is 6-[2-[[3-[(2S,3R,4S,6S)-6-[[(3R,4R,5R,6S,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]ethoxy]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[[3-[(2S,3R,4S,6S)-6-[[(3R,4R,5R,6S,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]ethoxy]-1-ethyl-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 58966234
• Molecular Formula: C55H87N3O18
• Molecular Weight: 1078.30 g/mol
• Exact Mass: 1077.60
• IUPAC Name: 6-[2-[[3-[(2S,3R,4S,6S)-6-[[(3R,4R,5R,6S,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]ethoxy]-1-ethyl-4-oxoquinoline-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)CCNCCOc3ccc4c(c3)c(=O)c(C(=O)O)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/C55H87N3O18/c1-16-40-55(11,67)47(63)31(5)43(60)29(3)26-53(9,68-14)48(76-52-45(62)39(57(12)13)24-30(4)71-52)32(6)46(33(7)51(66)73-40)75-42-27-54(10,69-15)49(34(8)72-42)74-41(59)20-21-56-22-23-70-35-18-19-38-36(25-35)44(61)37(50(64)65)28-58(38)17-2/h18-19,25,28-34,39-40,42,45-49,52,56,62-63,67H,16-17,20-24,26-27H2,1-15H3,(H,64,65)/t29-,30+,31-,32+,33+,34-,39-,40-,42+,45-,46+,47+,48-,49+,52-,53+,54-,55+/m0/s1
• InChIKey: PSADKKDZAVCFNG-AWJCEGDRSA-N
• XLogP: 4.08
• TPSA: 269.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.30
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-[(2S,3R,4S,6S)-6-[[(3R,4R,5R,6S,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]ethoxy]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 6-[2-[[3-[(2S,3R,4S,6S)-6-[[(3R,4R,5R,6S,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]ethoxy]-1-ethyl-4-oxoquinoline-3-carboxylic acid (CID 58966234) is 6-[2-[[3-[(2S,3R,4S,6S)-6-[[(3R,4R,5R,6S,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]ethoxy]-1-ethyl-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 6-[2-[[3-[(2S,3R,4S,6S)-6-[[(3R,4R,5R,6S,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]ethoxy]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 6-[2-[[3-[(2S,3R,4S,6S)-6-[[(3R,4R,5R,6S,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]ethoxy]-1-ethyl-4-oxoquinoline-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)CCNCCOc3ccc4c(c3)c(=O)c(C(=O)O)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 6-[2-[[3-[(2S,3R,4S,6S)-6-[[(3R,4R,5R,6S,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]ethoxy]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

The InChIKey is PSADKKDZAVCFNG-AWJCEGDRSA-N. The full InChI is InChI=1S/C55H87N3O18/c1-16-40-55(11,67)47(63)31(5)43(60)29(3)26-53(9,68-14)48(76-52-45(62)39(57(12)13)24-30(4)71-52)32(6)46(33(7)51(66)73-40)75-42-27-54(10,69-15)49(34(8)72-42)74-41(59)20-21-56-22-23-70-35-18-19-38-36(25-35)44(61)37(50(64)65)28-58(38)17-2/h18-19,25,28-34,39-40,42,45-49,52,56,62-63,67H,16-17,20-24,26-27H2,1-15H3,(H,64,65)/t29-,30+,31-,32+,33+,34-,39-,40-,42+,45-,46+,47+,48-,49+,52-,53+,54-,55+/m0/s1.

What are the key properties of 6-[2-[[3-[(2S,3R,4S,6S)-6-[[(3R,4R,5R,6S,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]ethoxy]-1-ethyl-4-oxoquinoline-3-carboxylic acid?

6-[2-[[3-[(2S,3R,4S,6S)-6-[[(3R,4R,5R,6S,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]ethoxy]-1-ethyl-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1078.30 g/mol, XLogP of 4.08, 18 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[3-[(2S,3R,4S,6S)-6-[[(3R,4R,5R,6S,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]ethoxy]-1-ethyl-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 58966234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).