methyl 2-oxo-2-[[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]amino]acetate

C41H45N3O9 — CID 130422411

About methyl 2-oxo-2-[[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]amino]acetate

methyl 2-oxo-2-[[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]amino]acetate (PubChem CID 130422411) has the molecular formula C41H45N3O9 and a molecular weight of 723.82 g/mol. Its IUPAC name is methyl 2-oxo-2-[[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-oxo-2-[[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]amino]acetate
• PubChem CID: 130422411
• Molecular Formula: C41H45N3O9
• Molecular Weight: 723.82 g/mol
• Exact Mass: 723.32
• IUPAC Name: methyl 2-oxo-2-[[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]amino]acetate
• SMILES: COC(=O)C(=O)Nc1cc(OC)c2cc1C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@H]4Cc3ccc(cc3)O2)CCN1C
• InChI: InChI=1S/C41H45N3O9/c1-43-14-12-24-18-32(47-3)35-21-28(24)30(43)16-23-8-10-27(11-9-23)52-34-20-26(29(22-33(34)48-4)42-40(45)41(46)51-7)17-31-37-25(13-15-44(31)2)19-36(49-5)38(50-6)39(37)53-35/h8-11,18-22,30-31H,12-17H2,1-7H3,(H,42,45)/t30-,31-/m0/s1
• InChIKey: RLVJCMVGFSBHDZ-CONSDPRKSA-N
• XLogP: 6.27
• TPSA: 117.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.82
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]amino]acetate?

The IUPAC name of methyl 2-oxo-2-[[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]amino]acetate (CID 130422411) is methyl 2-oxo-2-[[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]amino]acetate.

What is the SMILES notation for methyl 2-oxo-2-[[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]amino]acetate?

The canonical SMILES for methyl 2-oxo-2-[[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]amino]acetate is COC(=O)C(=O)Nc1cc(OC)c2cc1C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@H]4Cc3ccc(cc3)O2)CCN1C.

What is the InChIKey of methyl 2-oxo-2-[[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]amino]acetate?

The InChIKey is RLVJCMVGFSBHDZ-CONSDPRKSA-N. The full InChI is InChI=1S/C41H45N3O9/c1-43-14-12-24-18-32(47-3)35-21-28(24)30(43)16-23-8-10-27(11-9-23)52-34-20-26(29(22-33(34)48-4)42-40(45)41(46)51-7)17-31-37-25(13-15-44(31)2)19-36(49-5)38(50-6)39(37)53-35/h8-11,18-22,30-31H,12-17H2,1-7H3,(H,42,45)/t30-,31-/m0/s1.

What are the key properties of methyl 2-oxo-2-[[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]amino]acetate?

methyl 2-oxo-2-[[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]amino]acetate has a molecular weight of 723.82 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-oxo-2-[[(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-11-yl]amino]acetate is sourced from PubChem (CID 130422411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).