(10-carbamoyloxy-22-chloro-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoate

C42H57ClN4O12 — CID 123699199

About (10-carbamoyloxy-22-chloro-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoate

(10-carbamoyloxy-22-chloro-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoate (PubChem CID 123699199) has the molecular formula C42H57ClN4O12 and a molecular weight of 845.39 g/mol. Its IUPAC name is (10-carbamoyloxy-22-chloro-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoate.

Molecular Properties

• Compound Name: (10-carbamoyloxy-22-chloro-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoate
• PubChem CID: 123699199
• Molecular Formula: C42H57ClN4O12
• Molecular Weight: 845.39 g/mol
• Exact Mass: 844.37
• IUPAC Name: (10-carbamoyloxy-22-chloro-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)C1(C)OC1C(C)C(OC(N)=O)CC(O)C(OC)C=CC=C(C)C2
• InChI: InChI=1S/C42H57ClN4O12/c1-24-13-12-14-30(55-7)29(48)22-31(57-41(44)54)25(2)39-42(4,59-39)33(23-37(52)46(6)28-20-27(19-24)21-32(56-8)38(28)43)58-40(53)26(3)45(5)34(49)15-10-9-11-18-47-35(50)16-17-36(47)51/h12-14,16-17,20-21,25-26,29-31,33,39,48H,9-11,15,18-19,22-23H2,1-8H3,(H2,44,54)
• InChIKey: JJQYAKZFKJRZHO-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 207.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.39
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 (10-carbamoyloxy-22-chloro-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoate?

The IUPAC name of (10-carbamoyloxy-22-chloro-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoate (CID 123699199) is (10-carbamoyloxy-22-chloro-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoate.

What is the SMILES notation for (10-carbamoyloxy-22-chloro-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoate?

The canonical SMILES for (10-carbamoyloxy-22-chloro-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoate is COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCCCCN1C(=O)C=CC1=O)C1(C)OC1C(C)C(OC(N)=O)CC(O)C(OC)C=CC=C(C)C2.

What is the InChIKey of (10-carbamoyloxy-22-chloro-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoate?

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

What are the key properties of (10-carbamoyloxy-22-chloro-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoate?

(10-carbamoyloxy-22-chloro-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoate has a molecular weight of 845.39 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (10-carbamoyloxy-22-chloro-12-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl) 2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]propanoate is sourced from PubChem (CID 123699199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).