(14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene nitrate

C38H41N3O10 — CID 44656942

About (14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene nitrate

(14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene nitrate (PubChem CID 44656942) has the molecular formula C38H41N3O10 and a molecular weight of 699.76 g/mol. Its IUPAC name is (14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene nitrate.

Molecular Properties

• Compound Name: (14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene nitrate
• PubChem CID: 44656942
• Molecular Formula: C38H41N3O10
• Molecular Weight: 699.76 g/mol
• Exact Mass: 699.28
• IUPAC Name: (14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene nitrate
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@@H](C2)[NH+](C)CC3.O=[N+]([O-])[O-]
• InChI: InChI=1S/C38H40N2O7.NO3/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4;2-1(3)4/h7-12,19-21,29H,13-18H2,1-6H3;/q;-1/p+1/t29-;/m1./s1
• InChIKey: RPAPRGVKXNKDFH-XXIQNXCHSA-O
• XLogP: 5.33
• TPSA: 147.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	699.76
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene nitrate?

The IUPAC name of (14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene nitrate (CID 44656942) is (14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene nitrate.

What is the SMILES notation for (14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene nitrate?

The canonical SMILES for (14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene nitrate is COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1[C@@H](C2)[NH+](C)CC3.O=[N+]([O-])[O-].

What is the InChIKey of (14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene nitrate?

The InChIKey is RPAPRGVKXNKDFH-XXIQNXCHSA-O. The full InChI is InChI=1S/C38H40N2O7.NO3/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4;2-1(3)4/h7-12,19-21,29H,13-18H2,1-6H3;/q;-1/p+1/t29-;/m1./s1.

What are the key properties of (14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene nitrate?

(14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene nitrate has a molecular weight of 699.76 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (14R)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-30-aza-15-azoniaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-tridecaene nitrate is sourced from PubChem (CID 44656942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).