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

C54H48N6O9 — CID 16658525

IUPACdimethyl (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
SMILESCOC(=O)C12OC(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(CCNc5c6ccccc6nc6ccccc56)C(=O)[C@@H]34)[C@H]12
InChIInChI=1S/C54H48N6O9/c1-67-51(65)53-41-29-23-31(39-37(29)47(61)59(49(39)63)21-19-55-45-25-11-3-7-15-33(25)57-34-16-8-4-12-26(34)45)43(41)54(69-53,52(66)68-2)44-32-24-30(42(44)53)38-40(32)50(64)60(48(38)62)22-20-56-46-27-13-5-9-17-35(27)58-36-18-10-6-14-28(36)46/h3-18,29-32,37-44H,19-24H2,1-2H3,(H,55,57)(H,56,58)/t29-,30+,31+,32-,37-,38+,39+,40-,41-,42+,43+,44-,53?,54?
InChIKeyLNRMUASKHRAVMY-JNKSGDDSSA-N
MW925.01 g/mol
LogP5.45
Rot. Bonds10

About 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

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 (PubChem CID 16658525) has the molecular formula C54H48N6O9 and a molecular weight of 925.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (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
PubChem CID16658525
Molecular FormulaC54H48N6O9
Molecular Weight925.01 g/mol
Exact Mass924.35
IUPAC Namedimethyl (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
SMILESCOC(=O)C12OC(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(CCNc5c6ccccc6nc6ccccc56)C(=O)[C@@H]34)[C@H]12
InChIInChI=1S/C54H48N6O9/c1-67-51(65)53-41-29-23-31(39-37(29)47(61)59(49(39)63)21-19-55-45-25-11-3-7-15-33(25)57-34-16-8-4-12-26(34)45)43(41)54(69-53,52(66)68-2)44-32-24-30(42(44)53)38-40(32)50(64)60(48(38)62)22-20-56-46-27-13-5-9-17-35(27)58-36-18-10-6-14-28(36)46/h3-18,29-32,37-44H,19-24H2,1-2H3,(H,55,57)(H,56,58)/t29-,30+,31+,32-,37-,38+,39+,40-,41-,42+,43+,44-,53?,54?
InChIKeyLNRMUASKHRAVMY-JNKSGDDSSA-N
XLogP5.45
TPSA186.43 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.01
LogP ≤ 55.45
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 (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 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-(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 (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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C12OC(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(CCNc5c6ccccc6nc6ccccc56)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-(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 LNRMUASKHRAVMY-JNKSGDDSSA-N. The full InChI is InChI=1S/C54H48N6O9/c1-67-51(65)53-41-29-23-31(39-37(29)47(61)59(49(39)63)21-19-55-45-25-11-3-7-15-33(25)57-34-16-8-4-12-26(34)45)43(41)54(69-53,52(66)68-2)44-32-24-30(42(44)53)38-40(32)50(64)60(48(38)62)22-20-56-46-27-13-5-9-17-35(27)58-36-18-10-6-14-28(36)46/h3-18,29-32,37-44H,19-24H2,1-2H3,(H,55,57)(H,56,58)/t29-,30+,31+,32-,37-,38+,39+,40-,41-,42+,43+,44-,53?,54?.
What are the key properties of 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?
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 has a molecular weight of 925.01 g/mol, XLogP of 5.45, 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-(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 16658525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).