[(1S,14S)-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] naphthalene-1-carboxylate

C48H46N2O7 — CID 162648191

About [(1S,14S)-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] naphthalene-1-carboxylate

[(1S,14S)-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] naphthalene-1-carboxylate (PubChem CID 162648191) has the molecular formula C48H46N2O7 and a molecular weight of 762.90 g/mol. Its IUPAC name is [(1S,14S)-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] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [(1S,14S)-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] naphthalene-1-carboxylate
• PubChem CID: 162648191
• Molecular Formula: C48H46N2O7
• Molecular Weight: 762.90 g/mol
• Exact Mass: 762.33
• IUPAC Name: [(1S,14S)-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] naphthalene-1-carboxylate
• SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)c3cccc4ccccc34)c(OC)cc3c1[C@H](C2)N(C)CC3
• InChI: InChI=1S/C48H46N2O7/c1-49-21-19-32-26-41(53-4)43-28-37(32)38(49)23-29-13-16-34(17-14-29)55-42-25-30(15-18-40(42)52-3)24-39-45-33(20-22-50(39)2)27-44(54-5)46(47(45)56-43)57-48(51)36-12-8-10-31-9-6-7-11-35(31)36/h6-18,25-28,38-39H,19-24H2,1-5H3/t38-,39-/m0/s1
• InChIKey: IAQOFAMFWDIKBX-YDAXCOIMSA-N
• XLogP: 9.53
• TPSA: 78.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.90
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,14S)-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] naphthalene-1-carboxylate?

The IUPAC name of [(1S,14S)-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] naphthalene-1-carboxylate (CID 162648191) is [(1S,14S)-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] naphthalene-1-carboxylate.

What is the SMILES notation for [(1S,14S)-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] naphthalene-1-carboxylate?

The canonical SMILES for [(1S,14S)-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] naphthalene-1-carboxylate is COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC(=O)c3cccc4ccccc34)c(OC)cc3c1[C@H](C2)N(C)CC3.

What is the InChIKey of [(1S,14S)-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] naphthalene-1-carboxylate?

The InChIKey is IAQOFAMFWDIKBX-YDAXCOIMSA-N. The full InChI is InChI=1S/C48H46N2O7/c1-49-21-19-32-26-41(53-4)43-28-37(32)38(49)23-29-13-16-34(17-14-29)55-42-25-30(15-18-40(42)52-3)24-39-45-33(20-22-50(39)2)27-44(54-5)46(47(45)56-43)57-48(51)36-12-8-10-31-9-6-7-11-35(31)36/h6-18,25-28,38-39H,19-24H2,1-5H3/t38-,39-/m0/s1.

What are the key properties of [(1S,14S)-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] naphthalene-1-carboxylate?

[(1S,14S)-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] naphthalene-1-carboxylate has a molecular weight of 762.90 g/mol, XLogP of 9.53, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,14S)-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] naphthalene-1-carboxylate is sourced from PubChem (CID 162648191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).