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

C56H48N6O11 — CID 16658287

IUPACdimethyl (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
SMILESCOC(=O)C12OC(C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCNC(=O)c6cccc7cc8ccccc8nc67)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/C56H48N6O11/c1-71-53(69)55-41-31-23-33(39-37(31)49(65)61(51(39)67)19-17-57-47(63)29-13-7-11-27-21-25-9-3-5-15-35(25)59-45(27)29)43(41)56(73-55,54(70)72-2)44-34-24-32(42(44)55)38-40(34)52(68)62(50(38)66)20-18-58-48(64)30-14-8-12-28-22-26-10-4-6-16-36(26)60-46(28)30/h3-16,21-22,31-34,37-44H,17-20,23-24H2,1-2H3,(H,57,63)(H,58,64)/t31-,32+,33+,34-,37-,38+,39+,40-,41-,42+,43+,44-,55?,56?
InChIKeyTVFOSBXCWLIICB-COPKUXRQSA-N
MW981.03 g/mol
LogP4.08
Rot. Bonds10

About 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

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 (PubChem CID 16658287) has the molecular formula C56H48N6O11 and a molecular weight of 981.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID16658287
Molecular FormulaC56H48N6O11
Molecular Weight981.03 g/mol
Exact Mass980.34
IUPAC Namedimethyl (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
SMILESCOC(=O)C12OC(C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCNC(=O)c6cccc7cc8ccccc8nc67)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/C56H48N6O11/c1-71-53(69)55-41-31-23-33(39-37(31)49(65)61(51(39)67)19-17-57-47(63)29-13-7-11-27-21-25-9-3-5-15-35(25)59-45(27)29)43(41)56(73-55,54(70)72-2)44-34-24-32(42(44)55)38-40(34)52(68)62(50(38)66)20-18-58-48(64)30-14-8-12-28-22-26-10-4-6-16-36(26)60-46(28)30/h3-16,21-22,31-34,37-44H,17-20,23-24H2,1-2H3,(H,57,63)(H,58,64)/t31-,32+,33+,34-,37-,38+,39+,40-,41-,42+,43+,44-,55?,56?
InChIKeyTVFOSBXCWLIICB-COPKUXRQSA-N
XLogP4.08
TPSA220.57 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.03
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12OC(C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCNC(=O)c6cccc7cc8ccccc8nc67)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 (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?
The InChIKey is TVFOSBXCWLIICB-COPKUXRQSA-N. The full InChI is InChI=1S/C56H48N6O11/c1-71-53(69)55-41-31-23-33(39-37(31)49(65)61(51(39)67)19-17-57-47(63)29-13-7-11-27-21-25-9-3-5-15-35(25)59-45(27)29)43(41)56(73-55,54(70)72-2)44-34-24-32(42(44)55)38-40(34)52(68)62(50(38)66)20-18-58-48(64)30-14-8-12-28-22-26-10-4-6-16-36(26)60-46(28)30/h3-16,21-22,31-34,37-44H,17-20,23-24H2,1-2H3,(H,57,63)(H,58,64)/t31-,32+,33+,34-,37-,38+,39+,40-,41-,42+,43+,44-,55?,56?.
What are the key properties of 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?
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 has a molecular weight of 981.03 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16658287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).