[(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-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate

C49H60ClN5O13 — CID 139458010

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-(2,5-dioxopyrrol-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-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate (PubChem CID 139458010) has the molecular formula C49H60ClN5O13 and a molecular weight of 962.49 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-(2,5-dioxopyrrol-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-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate
• PubChem CID: 139458010
• Molecular Formula: C49H60ClN5O13
• Molecular Weight: 962.49 g/mol
• Exact Mass: 961.39
• 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-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(NC(=O)CCCCCN3C(=O)C=CC3=O)cc1)[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/C49H60ClN5O13/c1-28-13-12-14-37(65-8)49(63)27-36(66-47(62)52-49)29(2)44-48(4,68-44)38(26-42(59)54(6)34-24-31(23-28)25-35(64-7)43(34)50)67-46(61)30(3)53(5)45(60)32-16-18-33(19-17-32)51-39(56)15-10-9-11-22-55-40(57)20-21-41(55)58/h12-14,16-21,24-25,29-30,36-38,44,63H,9-11,15,22-23,26-27H2,1-8H3,(H,51,56)(H,52,62)/b14-12+,28-13+/t29-,30+,36+,37-,38+,44+,48+,49+/m1/s1
• InChIKey: DDCXOQAXCBPHKL-NUIBENNXSA-N
• XLogP: 5.25
• TPSA: 222.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.49
LogP ≤ 5	5.25
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-(2,5-dioxopyrrol-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-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate (CID 139458010) 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-(2,5-dioxopyrrol-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-(2,5-dioxopyrrol-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-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(NC(=O)CCCCCN3C(=O)C=CC3=O)cc1)[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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate?

The InChIKey is DDCXOQAXCBPHKL-NUIBENNXSA-N. The full InChI is InChI=1S/C49H60ClN5O13/c1-28-13-12-14-37(65-8)49(63)27-36(66-47(62)52-49)29(2)44-48(4,68-44)38(26-42(59)54(6)34-24-31(23-28)25-35(64-7)43(34)50)67-46(61)30(3)53(5)45(60)32-16-18-33(19-17-32)51-39(56)15-10-9-11-22-55-40(57)20-21-41(55)58/h12-14,16-21,24-25,29-30,36-38,44,63H,9-11,15,22-23,26-27H2,1-8H3,(H,51,56)(H,52,62)/b14-12+,28-13+/t29-,30+,36+,37-,38+,44+,48+,49+/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-(2,5-dioxopyrrol-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-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate has a molecular weight of 962.49 g/mol, XLogP of 5.25, 13 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-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzoyl]-methylamino]propanoate is sourced from PubChem (CID 139458010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).