(1S,14S)-9,20,21,25-tetramethoxy-19-(4-methoxyphenyl)-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-dodecaene

C45H48N2O7 — CID 72708879

About (1S,14S)-9,20,21,25-tetramethoxy-19-(4-methoxyphenyl)-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-dodecaene

(1S,14S)-9,20,21,25-tetramethoxy-19-(4-methoxyphenyl)-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-dodecaene (PubChem CID 72708879) has the molecular formula C45H48N2O7 and a molecular weight of 728.89 g/mol. Its IUPAC name is (1S,14S)-9,20,21,25-tetramethoxy-19-(4-methoxyphenyl)-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-dodecaene.

Molecular Properties

• Compound Name: (1S,14S)-9,20,21,25-tetramethoxy-19-(4-methoxyphenyl)-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-dodecaene
• PubChem CID: 72708879
• Molecular Formula: C45H48N2O7
• Molecular Weight: 728.89 g/mol
• Exact Mass: 728.35
• IUPAC Name: (1S,14S)-9,20,21,25-tetramethoxy-19-(4-methoxyphenyl)-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-dodecaene
• SMILES: COc1ccc(-c2c3c4c(c(OC)c2OC)Oc2cc5c(cc2OC)CCN(C)[C@H]5Cc2ccc(cc2)Oc2cc(ccc2OC)C[C@@H]4N(C)CC3)cc1
• InChI: InChI=1S/C45H48N2O7/c1-46-20-18-30-25-38(50-5)40-26-34(30)35(46)22-27-8-13-32(14-9-27)53-39-24-28(10-17-37(39)49-4)23-36-42-33(19-21-47(36)2)41(29-11-15-31(48-3)16-12-29)43(51-6)45(52-7)44(42)54-40/h8-17,24-26,35-36H,18-23H2,1-7H3/t35-,36-/m0/s1
• InChIKey: IIIGBJXRDAMJBT-ZPGRZCPFSA-N
• XLogP: 8.84
• TPSA: 71.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.89
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,14S)-9,20,21,25-tetramethoxy-19-(4-methoxyphenyl)-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-dodecaene?

The IUPAC name of (1S,14S)-9,20,21,25-tetramethoxy-19-(4-methoxyphenyl)-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-dodecaene (CID 72708879) is (1S,14S)-9,20,21,25-tetramethoxy-19-(4-methoxyphenyl)-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-dodecaene.

What is the SMILES notation for (1S,14S)-9,20,21,25-tetramethoxy-19-(4-methoxyphenyl)-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-dodecaene?

The canonical SMILES for (1S,14S)-9,20,21,25-tetramethoxy-19-(4-methoxyphenyl)-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-dodecaene is COc1ccc(-c2c3c4c(c(OC)c2OC)Oc2cc5c(cc2OC)CCN(C)[C@H]5Cc2ccc(cc2)Oc2cc(ccc2OC)C[C@@H]4N(C)CC3)cc1.

What is the InChIKey of (1S,14S)-9,20,21,25-tetramethoxy-19-(4-methoxyphenyl)-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-dodecaene?

The InChIKey is IIIGBJXRDAMJBT-ZPGRZCPFSA-N. The full InChI is InChI=1S/C45H48N2O7/c1-46-20-18-30-25-38(50-5)40-26-34(30)35(46)22-27-8-13-32(14-9-27)53-39-24-28(10-17-37(39)49-4)23-36-42-33(19-21-47(36)2)41(29-11-15-31(48-3)16-12-29)43(51-6)45(52-7)44(42)54-40/h8-17,24-26,35-36H,18-23H2,1-7H3/t35-,36-/m0/s1.

What are the key properties of (1S,14S)-9,20,21,25-tetramethoxy-19-(4-methoxyphenyl)-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-dodecaene?

(1S,14S)-9,20,21,25-tetramethoxy-19-(4-methoxyphenyl)-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-dodecaene has a molecular weight of 728.89 g/mol, XLogP of 8.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,14S)-9,20,21,25-tetramethoxy-19-(4-methoxyphenyl)-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-dodecaene is sourced from PubChem (CID 72708879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).