methyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

C44H55N4O7+ — CID 59883444

IUPACmethyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILESCCC1=C[C@@H]2C[N+](=C1)CCc1c([nH]c3ccccc13)C(COOC)(c1cc3c(cc1OC)N(C)C1C(O)(C(=O)OC)C(O)[C@]4(CC)C=CCN5CC[C@]31C54)C2
InChIInChI=1S/C44H55N4O7/c1-7-27-20-28-23-42(26-55-54-6,36-30(14-18-47(24-27)25-28)29-12-9-10-13-33(29)45-36)32-21-31-34(22-35(32)52-4)46(3)38-43(31)16-19-48-17-11-15-41(8-2,37(43)48)39(49)44(38,51)40(50)53-5/h9-13,15,20-22,24,28,37-39,45,49,51H,7-8,14,16-19,23,25-26H2,1-6H3/q+1/t28-,37?,38?,39?,41+,42?,43+,44?/m0/s1
InChIKeySOLWHDSUZUMEAI-HEXGCBFESA-N
MW751.94 g/mol
LogP4.41
Rot. Bonds8

About methyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

methyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (PubChem CID 59883444) has the molecular formula C44H55N4O7+ and a molecular weight of 751.94 g/mol. Its IUPAC name is methyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
PubChem CID59883444
Molecular FormulaC44H55N4O7+
Molecular Weight751.94 g/mol
Exact Mass751.41
IUPAC Namemethyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILESCCC1=C[C@@H]2C[N+](=C1)CCc1c([nH]c3ccccc13)C(COOC)(c1cc3c(cc1OC)N(C)C1C(O)(C(=O)OC)C(O)[C@]4(CC)C=CCN5CC[C@]31C54)C2
InChIInChI=1S/C44H55N4O7/c1-7-27-20-28-23-42(26-55-54-6,36-30(14-18-47(24-27)25-28)29-12-9-10-13-33(29)45-36)32-21-31-34(22-35(32)52-4)46(3)38-43(31)16-19-48-17-11-15-41(8-2,37(43)48)39(49)44(38,51)40(50)53-5/h9-13,15,20-22,24,28,37-39,45,49,51H,7-8,14,16-19,23,25-26H2,1-6H3/q+1/t28-,37?,38?,39?,41+,42?,43+,44?/m0/s1
InChIKeySOLWHDSUZUMEAI-HEXGCBFESA-N
XLogP4.41
TPSA119.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.94
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The IUPAC name of methyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (CID 59883444) is methyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The canonical SMILES for methyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is CCC1=C[C@@H]2C[N+](=C1)CCc1c([nH]c3ccccc13)C(COOC)(c1cc3c(cc1OC)N(C)C1C(O)(C(=O)OC)C(O)[C@]4(CC)C=CCN5CC[C@]31C54)C2.
What is the InChIKey of methyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
The InChIKey is SOLWHDSUZUMEAI-HEXGCBFESA-N. The full InChI is InChI=1S/C44H55N4O7/c1-7-27-20-28-23-42(26-55-54-6,36-30(14-18-47(24-27)25-28)29-12-9-10-13-33(29)45-36)32-21-31-34(22-35(32)52-4)46(3)38-43(31)16-19-48-17-11-15-41(8-2,37(43)48)39(49)44(38,51)40(50)53-5/h9-13,15,20-22,24,28,37-39,45,49,51H,7-8,14,16-19,23,25-26H2,1-6H3/q+1/t28-,37?,38?,39?,41+,42?,43+,44?/m0/s1.
What are the key properties of methyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?
methyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate has a molecular weight of 751.94 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,12R)-12-ethyl-4-[(15R)-17-ethyl-13-(methylperoxymethyl)-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-1(18),4(12),5,7,9,16-hexaen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is sourced from PubChem (CID 59883444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).