(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) 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyl-methylamino]propanoate

C42H57ClN4O12 — CID 123260494

About (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) 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyl-methylamino]propanoate

(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) 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyl-methylamino]propanoate (PubChem CID 123260494) has the molecular formula C42H57ClN4O12 and a molecular weight of 845.39 g/mol. Its IUPAC name is (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) 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: (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) 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyl-methylamino]propanoate
• PubChem CID: 123260494
• Molecular Formula: C42H57ClN4O12
• Molecular Weight: 845.39 g/mol
• Exact Mass: 844.37
• IUPAC Name: (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) 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCCCCn1c(O)ccc1O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2
• InChI: InChI=1S/C42H57ClN4O12/c1-24-13-12-14-31(56-8)42(54)23-30(57-40(53)44-42)25(2)38-41(4,59-38)32(22-36(51)46(6)28-20-27(19-24)21-29(55-7)37(28)43)58-39(52)26(3)45(5)33(48)15-10-9-11-18-47-34(49)16-17-35(47)50/h12-14,16-17,20-21,25-26,30-32,38,49-50,54H,9-11,15,18-19,22-23H2,1-8H3,(H,44,53)
• InChIKey: QCRBAGLEMBHWMK-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 201.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.39
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 (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) 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyl-methylamino]propanoate?

The IUPAC name of (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) 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyl-methylamino]propanoate (CID 123260494) is (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) 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyl-methylamino]propanoate.

What is the SMILES notation for (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) 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyl-methylamino]propanoate?

The canonical SMILES for (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) 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCCCCn1c(O)ccc1O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2.

What is the InChIKey of (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) 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyl-methylamino]propanoate?

The InChIKey is QCRBAGLEMBHWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57ClN4O12/c1-24-13-12-14-31(56-8)42(54)23-30(57-40(53)44-42)25(2)38-41(4,59-38)32(22-36(51)46(6)28-20-27(19-24)21-29(55-7)37(28)43)58-39(52)26(3)45(5)33(48)15-10-9-11-18-47-34(49)16-17-35(47)50/h12-14,16-17,20-21,25-26,30-32,38,49-50,54H,9-11,15,18-19,22-23H2,1-8H3,(H,44,53).

What are the key properties of (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) 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyl-methylamino]propanoate?

(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) 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyl-methylamino]propanoate has a molecular weight of 845.39 g/mol, XLogP of 4.99, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (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) 2-[6-(2,5-dihydroxypyrrol-1-yl)hexanoyl-methylamino]propanoate is sourced from PubChem (CID 123260494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).