dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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

C54H45N5O12 — CID 16658585

IUPACdimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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
SMILESCOC(=O)[C@]12O[C@](C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCN6C(=O)c7cccc8cccc(c78)C6=O)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/C54H45N5O12/c1-69-51(67)53-39-29-21-30(36-35(29)47(63)57(48(36)64)17-16-55-44(60)28-14-7-11-25-20-24-8-3-4-15-33(24)56-43(25)28)40(39)54(71-53,52(68)70-2)42-32-22-31(41(42)53)37-38(32)50(66)59(49(37)65)19-18-58-45(61)26-12-5-9-23-10-6-13-27(34(23)26)46(58)62/h3-15,20,29-32,35-42H,16-19,21-22H2,1-2H3,(H,55,60)/t29-,30+,31+,32-,35-,36+,37+,38-,39-,40+,41+,42-,53-,54+
InChIKeyAUSLOYUINSJLKG-MNQACWCGSA-N
MW955.98 g/mol
LogP3.40
Rot. Bonds9

About dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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

dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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 (PubChem CID 16658585) has the molecular formula C54H45N5O12 and a molecular weight of 955.98 g/mol. Its IUPAC name is dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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.

Molecular Properties

Compound Namedimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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
PubChem CID16658585
Molecular FormulaC54H45N5O12
Molecular Weight955.98 g/mol
Exact Mass955.31
IUPAC Namedimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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
SMILESCOC(=O)[C@]12O[C@](C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCN6C(=O)c7cccc8cccc(c78)C6=O)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/C54H45N5O12/c1-69-51(67)53-39-29-21-30(36-35(29)47(63)57(48(36)64)17-16-55-44(60)28-14-7-11-25-20-24-8-3-4-15-33(24)56-43(25)28)40(39)54(71-53,52(68)70-2)42-32-22-31(41(42)53)37-38(32)50(66)59(49(37)65)19-18-58-45(61)26-12-5-9-23-10-6-13-27(34(23)26)46(58)62/h3-15,20,29-32,35-42H,16-19,21-22H2,1-2H3,(H,55,60)/t29-,30+,31+,32-,35-,36+,37+,38-,39-,40+,41+,42-,53-,54+
InChIKeyAUSLOYUINSJLKG-MNQACWCGSA-N
XLogP3.40
TPSA215.96 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.98
LogP ≤ 53.40
H-Bond Donors ≤ 51
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 (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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?
The IUPAC name of dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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 16658585) is dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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.
What is the SMILES notation for dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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?
The canonical SMILES for dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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 is COC(=O)[C@]12O[C@](C(=O)OC)([C@@H]3[C@@H]4C[C@@H]([C@@H]5C(=O)N(CCN6C(=O)c7cccc8cccc(c78)C6=O)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 (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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?
The InChIKey is AUSLOYUINSJLKG-MNQACWCGSA-N. The full InChI is InChI=1S/C54H45N5O12/c1-69-51(67)53-39-29-21-30(36-35(29)47(63)57(48(36)64)17-16-55-44(60)28-14-7-11-25-20-24-8-3-4-15-33(24)56-43(25)28)40(39)54(71-53,52(68)70-2)42-32-22-31(41(42)53)37-38(32)50(66)59(49(37)65)19-18-58-45(61)26-12-5-9-23-10-6-13-27(34(23)26)46(58)62/h3-15,20,29-32,35-42H,16-19,21-22H2,1-2H3,(H,55,60)/t29-,30+,31+,32-,35-,36+,37+,38-,39-,40+,41+,42-,53-,54+.
What are the key properties of dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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?
dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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 has a molecular weight of 955.98 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3S,4R,8S,9R,10S,11S,12R,13S,14R,18S,19R,20S)-6-[2-(acridine-4-carbonylamino)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 is sourced from PubChem (CID 16658585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).