[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[5-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]quinolin-8-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] cyclobutanecarboxylate

C65H87ClN6O15 — CID 159476436

About [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[5-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]quinolin-8-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] cyclobutanecarboxylate

[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[5-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]quinolin-8-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] cyclobutanecarboxylate (PubChem CID 159476436) has the molecular formula C65H87ClN6O15 and a molecular weight of 1227.89 g/mol. Its IUPAC name is [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[5-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]quinolin-8-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] cyclobutanecarboxylate.

Molecular Properties

• Compound Name: [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[5-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]quinolin-8-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] cyclobutanecarboxylate
• PubChem CID: 159476436
• Molecular Formula: C65H87ClN6O15
• Molecular Weight: 1227.89 g/mol
• Exact Mass: 1226.59
• IUPAC Name: [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[5-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]quinolin-8-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] cyclobutanecarboxylate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCC(C)(C)OC(=O)C3CCC3)C(C)C)c3ncccc13)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C65H87ClN6O15/c1-37(2)45(33-43(73)20-11-12-26-63(5,6)87-60(78)41-18-14-19-41)59(77)70-47(22-16-28-69-61(67)79)49(74)32-42-24-25-46(44-21-15-27-68-57(42)44)71-62(80)85-53-34-54(75)72(8)48-30-40(31-50(82-9)56(48)66)29-38(3)17-13-23-52(83-10)65(81)35-51(84-55(76)36-65)39(4)58-64(53,7)86-58/h13,15,17,21,23-25,27,30-31,37,39,41,45,47,51-53,58,81H,11-12,14,16,18-20,22,26,28-29,32-36H2,1-10H3,(H,70,77)(H,71,80)(H3,67,69,79)/b23-13+,38-17+/t39-,45+,47+,51+,52-,53+,58+,64+,65-/m1/s1
• InChIKey: CBRCGKKJVBJHGZ-JURJWFRGSA-N
• XLogP: 9.13
• TPSA: 293.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.89
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[5-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]quinolin-8-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] cyclobutanecarboxylate?

The IUPAC name of [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[5-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]quinolin-8-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] cyclobutanecarboxylate (CID 159476436) is [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[5-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]quinolin-8-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] cyclobutanecarboxylate.

What is the SMILES notation for [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[5-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]quinolin-8-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] cyclobutanecarboxylate?

The canonical SMILES for [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[5-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]quinolin-8-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] cyclobutanecarboxylate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCC(C)(C)OC(=O)C3CCC3)C(C)C)c3ncccc13)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(CC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[5-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]quinolin-8-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] cyclobutanecarboxylate?

The InChIKey is CBRCGKKJVBJHGZ-JURJWFRGSA-N. The full InChI is InChI=1S/C65H87ClN6O15/c1-37(2)45(33-43(73)20-11-12-26-63(5,6)87-60(78)41-18-14-19-41)59(77)70-47(22-16-28-69-61(67)79)49(74)32-42-24-25-46(44-21-15-27-68-57(42)44)71-62(80)85-53-34-54(75)72(8)48-30-40(31-50(82-9)56(48)66)29-38(3)17-13-23-52(83-10)65(81)35-51(84-55(76)36-65)39(4)58-64(53,7)86-58/h13,15,17,21,23-25,27,30-31,37,39,41,45,47,51-53,58,81H,11-12,14,16,18-20,22,26,28-29,32-36H2,1-10H3,(H,70,77)(H,71,80)(H3,67,69,79)/b23-13+,38-17+/t39-,45+,47+,51+,52-,53+,58+,64+,65-/m1/s1.

What are the key properties of [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[5-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]quinolin-8-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] cyclobutanecarboxylate?

[(9S)-9-[[(3S)-6-(carbamoylamino)-1-[5-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]quinolin-8-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] cyclobutanecarboxylate has a molecular weight of 1227.89 g/mol, XLogP of 9.13, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S)-9-[[(3S)-6-(carbamoylamino)-1-[5-[[(1S,2R,3S,5S,6S,16E,18E,20R,21R)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9-azatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxycarbonylamino]quinolin-8-yl]-2-oxohexan-3-yl]carbamoyl]-2,10-dimethyl-7-oxoundecan-2-yl] cyclobutanecarboxylate is sourced from PubChem (CID 159476436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).