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

C63H64N4O10 — CID 16658349

IUPACtetramethyl (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
SMILESCOC(=O)[C@@]12O[C@@](C(=O)OC)([C@H]3[C@@H]4C[C@H](CCNc5c6ccccc6nc6ccccc56)[C@@H](C4)[C@H]31)[C@@H]1C3CC([C@@H]4[C@H]3[C@]3(C(=O)OC)O[C@@]4(C(=O)OC)[C@H]4[C@H]5C[C@H](C[C@H]5CCNc5c6ccccc6nc6ccccc56)[C@H]43)[C@@H]12
InChIInChI=1S/C63H64N4O10/c1-72-56(68)60-46-32-25-30(21-23-64-54-34-13-5-9-17-42(34)66-43-18-10-6-14-35(43)54)38(27-32)48(46)62(76-60,58(70)74-3)52-41-29-40(50(52)60)51-53(41)63(59(71)75-4)49-39-28-33(47(49)61(51,77-63)57(69)73-2)26-31(39)22-24-65-55-36-15-7-11-19-44(36)67-45-20-12-8-16-37(45)55/h5-20,30-33,38-41,46-53H,21-29H2,1-4H3,(H,64,66)(H,65,67)/t30-,31+,32+,33-,38+,39-,40?,41?,46-,47+,48+,49-,50+,51-,52-,53+,60-,61+,62+,63-
InChIKeyJQGYAUBMNSDWTD-TYKOBBQMSA-N
MW1037.22 g/mol
LogP9.02
Rot. Bonds12

About 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

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 (PubChem CID 16658349) has the molecular formula C63H64N4O10 and a molecular weight of 1037.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetramethyl (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
PubChem CID16658349
Molecular FormulaC63H64N4O10
Molecular Weight1037.22 g/mol
Exact Mass1036.46
IUPAC Nametetramethyl (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
SMILESCOC(=O)[C@@]12O[C@@](C(=O)OC)([C@H]3[C@@H]4C[C@H](CCNc5c6ccccc6nc6ccccc56)[C@@H](C4)[C@H]31)[C@@H]1C3CC([C@@H]4[C@H]3[C@]3(C(=O)OC)O[C@@]4(C(=O)OC)[C@H]4[C@H]5C[C@H](C[C@H]5CCNc5c6ccccc6nc6ccccc56)[C@H]43)[C@@H]12
InChIInChI=1S/C63H64N4O10/c1-72-56(68)60-46-32-25-30(21-23-64-54-34-13-5-9-17-42(34)66-43-18-10-6-14-35(43)54)38(27-32)48(46)62(76-60,58(70)74-3)52-41-29-40(50(52)60)51-53(41)63(59(71)75-4)49-39-28-33(47(49)61(51,77-63)57(69)73-2)26-31(39)22-24-65-55-36-15-7-11-19-44(36)67-45-20-12-8-16-37(45)55/h5-20,30-33,38-41,46-53H,21-29H2,1-4H3,(H,64,66)(H,65,67)/t30-,31+,32+,33-,38+,39-,40?,41?,46-,47+,48+,49-,50+,51-,52-,53+,60-,61+,62+,63-
InChIKeyJQGYAUBMNSDWTD-TYKOBBQMSA-N
XLogP9.02
TPSA173.50 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.22
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12O[C@@](C(=O)OC)([C@H]3[C@@H]4C[C@H](CCNc5c6ccccc6nc6ccccc56)[C@@H](C4)[C@H]31)[C@@H]1C3CC([C@@H]4[C@H]3[C@]3(C(=O)OC)O[C@@]4(C(=O)OC)[C@H]4[C@H]5C[C@H](C[C@H]5CCNc5c6ccccc6nc6ccccc56)[C@H]43)[C@@H]12.
What is the InChIKey of 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?
The InChIKey is JQGYAUBMNSDWTD-TYKOBBQMSA-N. The full InChI is InChI=1S/C63H64N4O10/c1-72-56(68)60-46-32-25-30(21-23-64-54-34-13-5-9-17-42(34)66-43-18-10-6-14-35(43)54)38(27-32)48(46)62(76-60,58(70)74-3)52-41-29-40(50(52)60)51-53(41)63(59(71)75-4)49-39-28-33(47(49)61(51,77-63)57(69)73-2)26-31(39)22-24-65-55-36-15-7-11-19-44(36)67-45-20-12-8-16-37(45)55/h5-20,30-33,38-41,46-53H,21-29H2,1-4H3,(H,64,66)(H,65,67)/t30-,31+,32+,33-,38+,39-,40?,41?,46-,47+,48+,49-,50+,51-,52-,53+,60-,61+,62+,63-.
What are the key properties of 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?
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 has a molecular weight of 1037.22 g/mol, XLogP of 9.02, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16658349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).