4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide

C48H51N3O8 — CID 59591013

IUPAC4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide
SMILESCOc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OCCCNC(=O)c5ccc(C=O)cc5)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4
InChIInChI=1S/C48H51N3O8/c1-50-20-17-34-26-41(54-3)43-28-37(34)38(50)23-30-9-14-36(15-10-30)58-42-25-32(11-16-40(42)57-22-6-19-49-48(53)33-12-7-31(29-52)8-13-33)24-39-45-35(18-21-51(39)2)27-44(55-4)46(56-5)47(45)59-43/h7-16,25-29,38-39H,6,17-24H2,1-5H3,(H,49,53)/t38?,39-/m1/s1
InChIKeyRIGWWWRDMXQQBP-KLMICZSBSA-N
MW797.95 g/mol
LogP8.17
Rot. Bonds10

About 4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide

4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide (PubChem CID 59591013) has the molecular formula C48H51N3O8 and a molecular weight of 797.95 g/mol. Its IUPAC name is 4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide.

Molecular Properties

Compound Name4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide
PubChem CID59591013
Molecular FormulaC48H51N3O8
Molecular Weight797.95 g/mol
Exact Mass797.37
IUPAC Name4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide
SMILESCOc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OCCCNC(=O)c5ccc(C=O)cc5)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4
InChIInChI=1S/C48H51N3O8/c1-50-20-17-34-26-41(54-3)43-28-37(34)38(50)23-30-9-14-36(15-10-30)58-42-25-32(11-16-40(42)57-22-6-19-49-48(53)33-12-7-31(29-52)8-13-33)24-39-45-35(18-21-51(39)2)27-44(55-4)46(56-5)47(45)59-43/h7-16,25-29,38-39H,6,17-24H2,1-5H3,(H,49,53)/t38?,39-/m1/s1
InChIKeyRIGWWWRDMXQQBP-KLMICZSBSA-N
XLogP8.17
TPSA108.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.95
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide?
The IUPAC name of 4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide (CID 59591013) is 4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide.
What is the SMILES notation for 4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide?
The canonical SMILES for 4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide is COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OCCCNC(=O)c5ccc(C=O)cc5)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4.
What is the InChIKey of 4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide?
The InChIKey is RIGWWWRDMXQQBP-KLMICZSBSA-N. The full InChI is InChI=1S/C48H51N3O8/c1-50-20-17-34-26-41(54-3)43-28-37(34)38(50)23-30-9-14-36(15-10-30)58-42-25-32(11-16-40(42)57-22-6-19-49-48(53)33-12-7-31(29-52)8-13-33)24-39-45-35(18-21-51(39)2)27-44(55-4)46(56-5)47(45)59-43/h7-16,25-29,38-39H,6,17-24H2,1-5H3,(H,49,53)/t38?,39-/m1/s1.
What are the key properties of 4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide?
4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide has a molecular weight of 797.95 g/mol, XLogP of 8.17, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-N-[3-[[(14R)-20,21,25-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-9-yl]oxy]propyl]benzamide is sourced from PubChem (CID 59591013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).