(9,20,25-trimethoxy-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-21-yl) 2-(dimethylamino)acetate

C41H47N3O7 — CID 123167757

About (9,20,25-trimethoxy-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-21-yl) 2-(dimethylamino)acetate

(9,20,25-trimethoxy-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-21-yl) 2-(dimethylamino)acetate (PubChem CID 123167757) has the molecular formula C41H47N3O7 and a molecular weight of 693.84 g/mol. Its IUPAC name is (9,20,25-trimethoxy-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-21-yl) 2-(dimethylamino)acetate.

Molecular Properties

• Compound Name: (9,20,25-trimethoxy-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-21-yl) 2-(dimethylamino)acetate
• PubChem CID: 123167757
• Molecular Formula: C41H47N3O7
• Molecular Weight: 693.84 g/mol
• Exact Mass: 693.34
• IUPAC Name: (9,20,25-trimethoxy-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-21-yl) 2-(dimethylamino)acetate
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)CN(C)C)c(OC)cc3c1C(C2)N(C)CC3
• InChI: InChI=1S/C41H47N3O7/c1-42(2)24-38(45)51-40-37(48-7)22-28-15-17-44(4)32-19-26-10-13-33(46-5)35(20-26)49-29-11-8-25(9-12-29)18-31-30-23-36(50-41(40)39(28)32)34(47-6)21-27(30)14-16-43(31)3/h8-13,20-23,31-32H,14-19,24H2,1-7H3
• InChIKey: VXZUPXUBMMISEU-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 82.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.84
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9,20,25-trimethoxy-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-21-yl) 2-(dimethylamino)acetate?

The IUPAC name of (9,20,25-trimethoxy-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-21-yl) 2-(dimethylamino)acetate (CID 123167757) is (9,20,25-trimethoxy-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-21-yl) 2-(dimethylamino)acetate.

What is the SMILES notation for (9,20,25-trimethoxy-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-21-yl) 2-(dimethylamino)acetate?

The canonical SMILES for (9,20,25-trimethoxy-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-21-yl) 2-(dimethylamino)acetate is COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)CN(C)C)c(OC)cc3c1C(C2)N(C)CC3.

What is the InChIKey of (9,20,25-trimethoxy-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-21-yl) 2-(dimethylamino)acetate?

The InChIKey is VXZUPXUBMMISEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3O7/c1-42(2)24-38(45)51-40-37(48-7)22-28-15-17-44(4)32-19-26-10-13-33(46-5)35(20-26)49-29-11-8-25(9-12-29)18-31-30-23-36(50-41(40)39(28)32)34(47-6)21-27(30)14-16-43(31)3/h8-13,20-23,31-32H,14-19,24H2,1-7H3.

What are the key properties of (9,20,25-trimethoxy-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-21-yl) 2-(dimethylamino)acetate?

(9,20,25-trimethoxy-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-21-yl) 2-(dimethylamino)acetate has a molecular weight of 693.84 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9,20,25-trimethoxy-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-21-yl) 2-(dimethylamino)acetate is sourced from PubChem (CID 123167757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).