3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese

C34H36MnN4O4-4 — CID 73330325

IUPAC3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese
SMILESCCc1c(C)/c2[n-]/c1=C\C=c1/[n-]/c(c(CCC(=O)O)c1C)=c1\[n-]/c(c(C)c1CCC(=O)O)=C\C=c1/[n-]/c=2c(C)c1CC.[Mn]
InChIInChI=1S/C34H36N4O4.Mn/c1-7-21-19(5)31-32-20(6)22(8-2)28(38-32)14-12-26-18(4)24(10-16-30(41)42)34(36-26)33-23(9-15-29(39)40)17(3)25(35-33)11-13-27(21)37-31;/h11-14H,7-10,15-16H2,1-6H3,(H,39,40)(H,41,42);/q-4;/b13-11-,14-12-,25-11-,26-12-,27-13-,28-14-,32-31-,34-33-;
InChIKeySDUVYWTZYULDQD-BWTHIWHLSA-N
MW619.62 g/mol
LogP1.32
Rot. Bonds8

About 3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese

3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese (PubChem CID 73330325) has the molecular formula C34H36MnN4O4-4 and a molecular weight of 619.62 g/mol. Its IUPAC name is 3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese.

Molecular Properties

Compound Name3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese
PubChem CID73330325
Molecular FormulaC34H36MnN4O4-4
Molecular Weight619.62 g/mol
Exact Mass619.21
IUPAC Name3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese
SMILESCCc1c(C)/c2[n-]/c1=C\C=c1/[n-]/c(c(CCC(=O)O)c1C)=c1\[n-]/c(c(C)c1CCC(=O)O)=C\C=c1/[n-]/c=2c(C)c1CC.[Mn]
InChIInChI=1S/C34H36N4O4.Mn/c1-7-21-19(5)31-32-20(6)22(8-2)28(38-32)14-12-26-18(4)24(10-16-30(41)42)34(36-26)33-23(9-15-29(39)40)17(3)25(35-33)11-13-27(21)37-31;/h11-14H,7-10,15-16H2,1-6H3,(H,39,40)(H,41,42);/q-4;/b13-11-,14-12-,25-11-,26-12-,27-13-,28-14-,32-31-,34-33-;
InChIKeySDUVYWTZYULDQD-BWTHIWHLSA-N
XLogP1.32
TPSA131.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.62
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese?
The IUPAC name of 3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese (CID 73330325) is 3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese.
What is the SMILES notation for 3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese?
The canonical SMILES for 3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese is CCc1c(C)/c2[n-]/c1=C\C=c1/[n-]/c(c(CCC(=O)O)c1C)=c1\[n-]/c(c(C)c1CCC(=O)O)=C\C=c1/[n-]/c=2c(C)c1CC.[Mn].
What is the InChIKey of 3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese?
The InChIKey is SDUVYWTZYULDQD-BWTHIWHLSA-N. The full InChI is InChI=1S/C34H36N4O4.Mn/c1-7-21-19(5)31-32-20(6)22(8-2)28(38-32)14-12-26-18(4)24(10-16-30(41)42)34(36-26)33-23(9-15-29(39)40)17(3)25(35-33)11-13-27(21)37-31;/h11-14H,7-10,15-16H2,1-6H3,(H,39,40)(H,41,42);/q-4;/b13-11-,14-12-,25-11-,26-12-,27-13-,28-14-,32-31-,34-33-;.
What are the key properties of 3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese?
3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese has a molecular weight of 619.62 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,5Z,7Z,11Z,15Z,17Z)-20-(2-carboxyethyl)-9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetrazanidapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1,3,5,7,9,11,13,15,17,19-decaen-3-yl]propanoic acid;manganese is sourced from PubChem (CID 73330325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).