1-ethoxycarbonyloxyethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-propanoyloxyoxan-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]ethylamino]-4-oxoquinoline-3-carboxylate

C64H101ClN4O21 — CID 58966214

About 1-ethoxycarbonyloxyethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-propanoyloxyoxan-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]ethylamino]-4-oxoquinoline-3-carboxylate

1-ethoxycarbonyloxyethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-propanoyloxyoxan-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]ethylamino]-4-oxoquinoline-3-carboxylate (PubChem CID 58966214) has the molecular formula C64H101ClN4O21 and a molecular weight of 1297.97 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-propanoyloxyoxan-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]ethylamino]-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 1-ethoxycarbonyloxyethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-propanoyloxyoxan-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]ethylamino]-4-oxoquinoline-3-carboxylate
• PubChem CID: 58966214
• Molecular Formula: C64H101ClN4O21
• Molecular Weight: 1297.97 g/mol
• Exact Mass: 1296.66
• IUPAC Name: 1-ethoxycarbonyloxyethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-propanoyloxyoxan-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]ethylamino]-4-oxoquinoline-3-carboxylate
• SMILES: CCOC(=O)OC(C)OC(=O)c1cn(C2CC2)c2cc(Cl)c(NCCOCCC(=O)O[C@H]3[C@H](C)OC(O[C@H]4[C@H](C)[C@@H](OC5O[C@H](C)C[C@H](N(C)C)[C@H]5OC(=O)CC)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]4C)C[C@]3(C)OC)cc2c1=O
• InChI: InChI=1S/C64H101ClN4O21/c1-18-48-64(13,78)55(73)38(8)68(16)32-34(4)30-62(11,77)56(90-60-54(87-49(70)19-2)47(67(14)15)27-35(5)82-60)36(6)53(37(7)58(74)86-48)89-51-31-63(12,79-17)57(39(9)83-51)88-50(71)23-25-80-26-24-66-45-28-42-46(29-44(45)65)69(41-21-22-41)33-43(52(42)72)59(75)84-40(10)85-61(76)81-20-3/h28-29,33-41,47-48,51,53-57,60,66,73,77-78H,18-27,30-32H2,1-17H3/t34-,35-,36+,37-,38-,39+,40?,47+,48-,51?,53+,54-,55-,56-,57+,60?,62-,63+,64-/m1/s1
• InChIKey: YXEQXVWTQGIPLP-UQWXZFALSA-N
• XLogP: 6.91
• TPSA: 297.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.97
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-propanoyloxyoxan-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]ethylamino]-4-oxoquinoline-3-carboxylate?

The IUPAC name of 1-ethoxycarbonyloxyethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-propanoyloxyoxan-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]ethylamino]-4-oxoquinoline-3-carboxylate (CID 58966214) is 1-ethoxycarbonyloxyethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-propanoyloxyoxan-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]ethylamino]-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for 1-ethoxycarbonyloxyethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-propanoyloxyoxan-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]ethylamino]-4-oxoquinoline-3-carboxylate?

The canonical SMILES for 1-ethoxycarbonyloxyethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-propanoyloxyoxan-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]ethylamino]-4-oxoquinoline-3-carboxylate is CCOC(=O)OC(C)OC(=O)c1cn(C2CC2)c2cc(Cl)c(NCCOCCC(=O)O[C@H]3[C@H](C)OC(O[C@H]4[C@H](C)[C@@H](OC5O[C@H](C)C[C@H](N(C)C)[C@H]5OC(=O)CC)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]4C)C[C@]3(C)OC)cc2c1=O.

What is the InChIKey of 1-ethoxycarbonyloxyethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-propanoyloxyoxan-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]ethylamino]-4-oxoquinoline-3-carboxylate?

The InChIKey is YXEQXVWTQGIPLP-UQWXZFALSA-N. The full InChI is InChI=1S/C64H101ClN4O21/c1-18-48-64(13,78)55(73)38(8)68(16)32-34(4)30-62(11,77)56(90-60-54(87-49(70)19-2)47(67(14)15)27-35(5)82-60)36(6)53(37(7)58(74)86-48)89-51-31-63(12,79-17)57(39(9)83-51)88-50(71)23-25-80-26-24-66-45-28-42-46(29-44(45)65)69(41-21-22-41)33-43(52(42)72)59(75)84-40(10)85-61(76)81-20-3/h28-29,33-41,47-48,51,53-57,60,66,73,77-78H,18-27,30-32H2,1-17H3/t34-,35-,36+,37-,38-,39+,40?,47+,48-,51?,53+,54-,55-,56-,57+,60?,62-,63+,64-/m1/s1.

What are the key properties of 1-ethoxycarbonyloxyethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-propanoyloxyoxan-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]ethylamino]-4-oxoquinoline-3-carboxylate?

1-ethoxycarbonyloxyethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-propanoyloxyoxan-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]ethylamino]-4-oxoquinoline-3-carboxylate has a molecular weight of 1297.97 g/mol, XLogP of 6.91, 22 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxyethyl 7-chloro-1-cyclopropyl-6-[2-[3-[(2S,3S,4S)-6-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-propanoyloxyoxan-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]ethylamino]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 58966214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).