[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[2-[6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate

C55H79ClFN5O12S2 — CID 118588117

About [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[2-[6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[2-[6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate (PubChem CID 118588117) has the molecular formula C55H79ClFN5O12S2 and a molecular weight of 1120.84 g/mol. Its IUPAC name is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[2-[6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[2-[6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate
• PubChem CID: 118588117
• Molecular Formula: C55H79ClFN5O12S2
• Molecular Weight: 1120.84 g/mol
• Exact Mass: 1119.48
• IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[2-[6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCNC(=O)CCCCCNC(=O)C1(F)C#CCCCCC1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C55H79ClFN5O12S2/c1-35-20-19-21-42(71-10)55(69)34-41(72-51(68)60-55)36(2)48-53(6,74-48)43(33-46(65)62(8)39-31-38(30-35)32-40(70-9)47(39)56)73-49(66)37(3)61(7)45(64)23-26-52(4,5)76-75-29-28-58-44(63)22-15-14-18-27-59-50(67)54(57)24-16-12-11-13-17-25-54/h19-21,31-32,36-37,41-43,48,69H,11-16,18,22-24,26-30,33-34H2,1-10H3,(H,58,63)(H,59,67)(H,60,68)/b21-19+,35-20+/t36-,37+,41+,42-,43+,48+,53+,54?,55+/m1/s1
• InChIKey: FOJMAHGFQJZTNK-DWEIHGJISA-N
• XLogP: 7.92
• TPSA: 214.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.84
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[2-[6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

The IUPAC name of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[2-[6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate (CID 118588117) is [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[2-[6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate.

What is the SMILES notation for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[2-[6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

The canonical SMILES for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[2-[6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCNC(=O)CCCCCNC(=O)C1(F)C#CCCCCC1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[2-[6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

The InChIKey is FOJMAHGFQJZTNK-DWEIHGJISA-N. The full InChI is InChI=1S/C55H79ClFN5O12S2/c1-35-20-19-21-42(71-10)55(69)34-41(72-51(68)60-55)36(2)48-53(6,74-48)43(33-46(65)62(8)39-31-38(30-35)32-40(70-9)47(39)56)73-49(66)37(3)61(7)45(64)23-26-52(4,5)76-75-29-28-58-44(63)22-15-14-18-27-59-50(67)54(57)24-16-12-11-13-17-25-54/h19-21,31-32,36-37,41-43,48,69H,11-16,18,22-24,26-30,33-34H2,1-10H3,(H,58,63)(H,59,67)(H,60,68)/b21-19+,35-20+/t36-,37+,41+,42-,43+,48+,53+,54?,55+/m1/s1.

What are the key properties of [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[2-[6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate?

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[2-[6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate has a molecular weight of 1120.84 g/mol, XLogP of 7.92, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[[4-[2-[6-[(1-fluorocyclooct-2-yne-1-carbonyl)amino]hexanoylamino]ethyldisulfanyl]-4-methylpentanoyl]-methylamino]propanoate is sourced from PubChem (CID 118588117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).