ethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol)

C94H118N12O13 — CID 139192328

IUPACethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol)
SMILESCCOCC.COc1cc2c(O)c(c1)/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(OC)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cc(OC)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\2.COc1cc2c(O)c(c1)/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(OC)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(OC)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\2
InChIInChI=1S/2C45H54N6O6.C4H10O/c2*1-55-34-16-28-22-46-37-10-4-6-12-39(37)48-24-30-18-35(56-2)20-32(44(30)53)26-50-41-14-8-9-15-42(41)51-27-33-21-36(57-3)19-31(45(33)54)25-49-40-13-7-5-11-38(40)47-23-29(17-34)43(28)52;1-3-5-4-2/h2*16-27,37-42,52-54H,4-15H2,1-3H3;3-4H2,1-2H3/b46-22-,47-23+,48-24+,49-25-,50-26+,51-27+;46-22-,47-23+,48-24+,49-25-,50-26-,51-27+;/t2*37-,38-,39-,40-,41-,42-;/m11./s1
InChIKeyDRTIXJXWFCEIFY-UTKAVXITSA-N
MW1624.05 g/mol
LogP16.42
Rot. Bonds8

About ethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol)

ethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol) (PubChem CID 139192328) has the molecular formula C94H118N12O13 and a molecular weight of 1624.05 g/mol. Its IUPAC name is ethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol).

Molecular Properties

Compound Nameethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol)
PubChem CID139192328
Molecular FormulaC94H118N12O13
Molecular Weight1624.05 g/mol
Exact Mass1622.89
IUPAC Nameethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol)
SMILESCCOCC.COc1cc2c(O)c(c1)/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(OC)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cc(OC)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\2.COc1cc2c(O)c(c1)/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(OC)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(OC)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\2
InChIInChI=1S/2C45H54N6O6.C4H10O/c2*1-55-34-16-28-22-46-37-10-4-6-12-39(37)48-24-30-18-35(56-2)20-32(44(30)53)26-50-41-14-8-9-15-42(41)51-27-33-21-36(57-3)19-31(45(33)54)25-49-40-13-7-5-11-38(40)47-23-29(17-34)43(28)52;1-3-5-4-2/h2*16-27,37-42,52-54H,4-15H2,1-3H3;3-4H2,1-2H3/b46-22-,47-23+,48-24+,49-25-,50-26+,51-27+;46-22-,47-23+,48-24+,49-25-,50-26-,51-27+;/t2*37-,38-,39-,40-,41-,42-;/m11./s1
InChIKeyDRTIXJXWFCEIFY-UTKAVXITSA-N
XLogP16.42
TPSA334.31 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds8
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001624.05
LogP ≤ 516.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze ethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol)?
The IUPAC name of ethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol) (CID 139192328) is ethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol).
What is the SMILES notation for ethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol)?
The canonical SMILES for ethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol) is CCOCC.COc1cc2c(O)c(c1)/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(OC)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cc(OC)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\2.COc1cc2c(O)c(c1)/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(OC)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\c1cc(OC)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C\2.
What is the InChIKey of ethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol)?
The InChIKey is DRTIXJXWFCEIFY-UTKAVXITSA-N. The full InChI is InChI=1S/2C45H54N6O6.C4H10O/c2*1-55-34-16-28-22-46-37-10-4-6-12-39(37)48-24-30-18-35(56-2)20-32(44(30)53)26-50-41-14-8-9-15-42(41)51-27-33-21-36(57-3)19-31(45(33)54)25-49-40-13-7-5-11-38(40)47-23-29(17-34)43(28)52;1-3-5-4-2/h2*16-27,37-42,52-54H,4-15H2,1-3H3;3-4H2,1-2H3/b46-22-,47-23+,48-24+,49-25-,50-26+,51-27+;46-22-,47-23+,48-24+,49-25-,50-26-,51-27+;/t2*37-,38-,39-,40-,41-,42-;/m11./s1.
What are the key properties of ethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol)?
ethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol) has a molecular weight of 1624.05 g/mol, XLogP of 16.42, 8 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;bis((4R,9R,19R,24R,34R,39R)-14,29,44-trimethoxy-3,10,18,25,33,40-hexazaheptacyclo[40.3.1.112,16.127,31.04,9.019,24.034,39]octatetraconta-1(45),2,10,12,14,16(48),17,25,27(47),28,30,32,40,42(46),43-pentadecaene-46,47,48-triol) is sourced from PubChem (CID 139192328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).