methyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate

C42H48N2O7 — CID 177449777

IUPACmethyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate
SMILESCOC(=O)C1C/C=C\Cc2cc3ccccc3c(c2OC)-c2c(OC)c(cc3ccccc23)CC(NC(C)=O)C(=O)CC(CCCCN)C(=O)C1
InChIInChI=1S/C42H48N2O7/c1-26(45)44-35-23-32-22-28-14-8-10-19-34(28)39(41(32)50-3)38-33-18-9-7-13-27(33)21-30(40(38)49-2)16-5-6-17-31(42(48)51-4)25-36(46)29(24-37(35)47)15-11-12-20-43/h5-10,13-14,18-19,21-22,29,31,35H,11-12,15-17,20,23-25,43H2,1-4H3,(H,44,45)/b6-5-
InChIKeyWWDVZGYNHKVIAS-WAYWQWQTSA-N
MW692.85 g/mol
LogP6.68
Rot. Bonds8

About methyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate

methyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate (PubChem CID 177449777) has the molecular formula C42H48N2O7 and a molecular weight of 692.85 g/mol. Its IUPAC name is methyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate.

Molecular Properties

Compound Namemethyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate
PubChem CID177449777
Molecular FormulaC42H48N2O7
Molecular Weight692.85 g/mol
Exact Mass692.35
IUPAC Namemethyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate
SMILESCOC(=O)C1C/C=C\Cc2cc3ccccc3c(c2OC)-c2c(OC)c(cc3ccccc23)CC(NC(C)=O)C(=O)CC(CCCCN)C(=O)C1
InChIInChI=1S/C42H48N2O7/c1-26(45)44-35-23-32-22-28-14-8-10-19-34(28)39(41(32)50-3)38-33-18-9-7-13-27(33)21-30(40(38)49-2)16-5-6-17-31(42(48)51-4)25-36(46)29(24-37(35)47)15-11-12-20-43/h5-10,13-14,18-19,21-22,29,31,35H,11-12,15-17,20,23-25,43H2,1-4H3,(H,44,45)/b6-5-
InChIKeyWWDVZGYNHKVIAS-WAYWQWQTSA-N
XLogP6.68
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate?
The IUPAC name of methyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate (CID 177449777) is methyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate.
What is the SMILES notation for methyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate?
The canonical SMILES for methyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate is COC(=O)C1C/C=C\Cc2cc3ccccc3c(c2OC)-c2c(OC)c(cc3ccccc23)CC(NC(C)=O)C(=O)CC(CCCCN)C(=O)C1.
What is the InChIKey of methyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate?
The InChIKey is WWDVZGYNHKVIAS-WAYWQWQTSA-N. The full InChI is InChI=1S/C42H48N2O7/c1-26(45)44-35-23-32-22-28-14-8-10-19-34(28)39(41(32)50-3)38-33-18-9-7-13-27(33)21-30(40(38)49-2)16-5-6-17-31(42(48)51-4)25-36(46)29(24-37(35)47)15-11-12-20-43/h5-10,13-14,18-19,21-22,29,31,35H,11-12,15-17,20,23-25,43H2,1-4H3,(H,44,45)/b6-5-.
What are the key properties of methyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate?
methyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate has a molecular weight of 692.85 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12Z)-21-acetamido-18-(4-aminobutyl)-31,32-dimethoxy-17,20-dioxopentacyclo[21.7.1.12,10.03,8.025,30]dotriaconta-1(31),2(32),3,5,7,9,12,23,25,27,29-undecaene-15-carboxylate is sourced from PubChem (CID 177449777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).