[(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-[6-(3-hexan-2-yl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate

C55H74ClN5O13 — CID 167219565

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-[6-(3-hexan-2-yl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]benzoyl]-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-[6-(3-hexan-2-yl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate (PubChem CID 167219565) has the molecular formula C55H74ClN5O13 and a molecular weight of 1048.67 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-[6-(3-hexan-2-yl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]benzoyl]-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-[6-(3-hexan-2-yl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate
• PubChem CID: 167219565
• Molecular Formula: C55H74ClN5O13
• Molecular Weight: 1048.67 g/mol
• Exact Mass: 1047.50
• 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-[6-(3-hexan-2-yl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate
• SMILES: CCCCC(C)C1CC(=O)N(CCCCCC(=O)Nc2ccc(C(=O)N(C)[C@@H](C)C(=O)O[C@H]3CC(=O)N(C)c4cc(cc(OC)c4Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]4(O)C[C@H](OC(=O)N4)[C@@H](C)[C@@H]4O[C@@]34C)cc2)C1=O
• InChI: InChI=1S/C55H74ClN5O13/c1-11-12-18-33(3)39-29-47(64)61(51(39)66)25-15-13-14-20-45(62)57-38-23-21-37(22-24-38)50(65)59(7)35(5)52(67)73-44-30-46(63)60(8)40-27-36(28-41(70-9)48(40)56)26-32(2)17-16-19-43(71-10)55(69)31-42(72-53(68)58-55)34(4)49-54(44,6)74-49/h16-17,19,21-24,27-28,33-35,39,42-44,49,69H,11-15,18,20,25-26,29-31H2,1-10H3,(H,57,62)(H,58,68)/b19-16+,32-17+/t33?,34-,35+,39?,42+,43-,44+,49+,54+,55+/m1/s1
• InChIKey: MKGOOEBBKOIOIR-ZTVYPUTLSA-N
• XLogP: 7.53
• TPSA: 222.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.67
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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-[6-(3-hexan-2-yl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]benzoyl]-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-[6-(3-hexan-2-yl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate (CID 167219565) 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-[6-(3-hexan-2-yl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]benzoyl]-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-[6-(3-hexan-2-yl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]benzoyl]-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-[6-(3-hexan-2-yl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate is CCCCC(C)C1CC(=O)N(CCCCCC(=O)Nc2ccc(C(=O)N(C)[C@@H](C)C(=O)O[C@H]3CC(=O)N(C)c4cc(cc(OC)c4Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]4(O)C[C@H](OC(=O)N4)[C@@H](C)[C@@H]4O[C@@]34C)cc2)C1=O.

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-[6-(3-hexan-2-yl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate?

The InChIKey is MKGOOEBBKOIOIR-ZTVYPUTLSA-N. The full InChI is InChI=1S/C55H74ClN5O13/c1-11-12-18-33(3)39-29-47(64)61(51(39)66)25-15-13-14-20-45(62)57-38-23-21-37(22-24-38)50(65)59(7)35(5)52(67)73-44-30-46(63)60(8)40-27-36(28-41(70-9)48(40)56)26-32(2)17-16-19-43(71-10)55(69)31-42(72-53(68)58-55)34(4)49-54(44,6)74-49/h16-17,19,21-24,27-28,33-35,39,42-44,49,69H,11-15,18,20,25-26,29-31H2,1-10H3,(H,57,62)(H,58,68)/b19-16+,32-17+/t33?,34-,35+,39?,42+,43-,44+,49+,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-[6-(3-hexan-2-yl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]benzoyl]-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-[6-(3-hexan-2-yl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate has a molecular weight of 1048.67 g/mol, XLogP of 7.53, 17 rotatable bonds, 3 hydrogen bond donors, and 13 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-[6-(3-hexan-2-yl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate is sourced from PubChem (CID 167219565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).