dimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate

C55H48N6O10 — CID 16658285

IUPACdimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
SMILESCOC(=O)[C@]12O[C@](C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCNc6c7ccccc7nc7ccccc67)C(=O)[C@H]45)[C@@H]31)[C@H]1[C@H]3C[C@H]([C@H]4C(=O)N(CCNC(=O)c5cccc6cc7ccccc7nc56)C(=O)[C@@H]34)[C@H]12
InChIInChI=1S/C55H48N6O10/c1-69-52(67)54-41-30-23-31(38-37(30)48(63)60(49(38)64)20-18-56-46-27-12-4-7-16-35(27)58-36-17-8-5-13-28(36)46)42(41)55(71-54,53(68)70-2)44-33-24-32(43(44)54)39-40(33)51(66)61(50(39)65)21-19-57-47(62)29-14-9-11-26-22-25-10-3-6-15-34(25)59-45(26)29/h3-17,22,30-33,37-44H,18-21,23-24H2,1-2H3,(H,56,58)(H,57,62)/t30-,31+,32+,33-,37-,38+,39+,40-,41-,42+,43+,44-,54-,55+
InChIKeyRAGYIMOMMQPFED-HGWYGUBCSA-N
MW953.02 g/mol
LogP4.77
Rot. Bonds10

About dimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate

dimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate (PubChem CID 16658285) has the molecular formula C55H48N6O10 and a molecular weight of 953.02 g/mol. Its IUPAC name is dimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
PubChem CID16658285
Molecular FormulaC55H48N6O10
Molecular Weight953.02 g/mol
Exact Mass952.34
IUPAC Namedimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
SMILESCOC(=O)[C@]12O[C@](C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCNc6c7ccccc7nc7ccccc67)C(=O)[C@H]45)[C@@H]31)[C@H]1[C@H]3C[C@H]([C@H]4C(=O)N(CCNC(=O)c5cccc6cc7ccccc7nc56)C(=O)[C@@H]34)[C@H]12
InChIInChI=1S/C55H48N6O10/c1-69-52(67)54-41-30-23-31(38-37(30)48(63)60(49(38)64)20-18-56-46-27-12-4-7-16-35(27)58-36-17-8-5-13-28(36)46)42(41)55(71-54,53(68)70-2)44-33-24-32(43(44)54)39-40(33)51(66)61(50(39)65)21-19-57-47(62)29-14-9-11-26-22-25-10-3-6-15-34(25)59-45(26)29/h3-17,22,30-33,37-44H,18-21,23-24H2,1-2H3,(H,56,58)(H,57,62)/t30-,31+,32+,33-,37-,38+,39+,40-,41-,42+,43+,44-,54-,55+
InChIKeyRAGYIMOMMQPFED-HGWYGUBCSA-N
XLogP4.77
TPSA203.50 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.02
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze dimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate with MolForge

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Related Compounds

Dimethyl 6,16-bis[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
CID 44422979
Dimethyl 6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
CID 44422980
Dimethyl 6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
CID 44422982
Dimethyl 6,16-bis[2-(acridine-4-carbonylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
CID 44422984
Tetramethyl 16-[2-(acridin-9-ylamino)ethyl]-5-[4-[2-(acridin-9-ylamino)ethyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl]-7-methyl-15,17-dioxo-6,21-dioxa-16-azaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,5,7,11-tetracarboxylate
CID 44422985
dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
CID 16658286
dimethyl (2R,3S,4R,8S,9R,10S,12R,13S,14R,18S,19R,20S)-6,16-bis[2-(acridine-4-carbonylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
CID 16658287
tetramethyl (1S,2S,3R,4R,5R,6R,8R,9S,10S,11R,12S,13S,14R,15R,16R,17R,19R,20S,21S,22R)-6,17-bis[2-(acridin-9-ylamino)ethyl]-24,26-dioxadecacyclo[10.10.1.13,10.15,8.114,21.116,19.02,11.04,9.013,22.015,20]heptacosane-3,10,14,21-tetracarboxylate
CID 16658348
tetramethyl (2S,3R,4R,5R,6R,8R,9S,10S,11R,13S,14R,15R,16S,18S,19S,20S,21S,22R)-6,18-bis[2-(acridin-9-ylamino)ethyl]-24,26-dioxadecacyclo[10.10.1.13,10.15,8.114,21.116,19.02,11.04,9.013,22.015,20]heptacosane-3,10,14,21-tetracarboxylate
CID 16658349
dimethyl (1S,2R,3S,5R,6S,7R,8S,12R)-10-[2-(acridine-4-carbonylamino)ethyl]-9,11-dioxo-4-oxa-10-azapentacyclo[5.5.1.02,6.03,5.08,12]tridecane-3,5-dicarboxylate
CID 16658406
dimethyl (1S,2S,3R,4S,8R,9S,10R,11R,12S,13R,14S,18R,19S,20R)-6-[2-(acridin-9-ylamino)ethyl]-16-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
CID 16658466
dimethyl (2R,3S,4R,8S,9R,10S,12R,13S,14R,18S,19R,20S)-6,16-bis[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate
CID 16658525

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate (CID 16658285) is dimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate is COC(=O)[C@]12O[C@](C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCNc6c7ccccc7nc7ccccc67)C(=O)[C@H]45)[C@@H]31)[C@H]1[C@H]3C[C@H]([C@H]4C(=O)N(CCNC(=O)c5cccc6cc7ccccc7nc56)C(=O)[C@@H]34)[C@H]12.
What is the InChIKey of dimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate?
The InChIKey is RAGYIMOMMQPFED-HGWYGUBCSA-N. The full InChI is InChI=1S/C55H48N6O10/c1-69-52(67)54-41-30-23-31(38-37(30)48(63)60(49(38)64)20-18-56-46-27-12-4-7-16-35(27)58-36-17-8-5-13-28(36)46)42(41)55(71-54,53(68)70-2)44-33-24-32(43(44)54)39-40(33)51(66)61(50(39)65)21-19-57-47(62)29-14-9-11-26-22-25-10-3-6-15-34(25)59-45(26)29/h3-17,22,30-33,37-44H,18-21,23-24H2,1-2H3,(H,56,58)(H,57,62)/t30-,31+,32+,33-,37-,38+,39+,40-,41-,42+,43+,44-,54-,55+.
What are the key properties of dimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate?
dimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate has a molecular weight of 953.02 g/mol, XLogP of 4.77, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,3S,4R,8S,9R,10S,11R,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)ethyl]-16-[2-(acridin-9-ylamino)ethyl]-5,7,15,17-tetraoxo-21-oxa-6,16-diazaoctacyclo[9.9.1.13,9.113,19.02,10.04,8.012,20.014,18]tricosane-1,11-dicarboxylate is sourced from PubChem (CID 16658285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).