2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate

C48H52N2O10 — CID 58954223

IUPAC2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate
SMILESCC(=O)OCCc1cc2cc(c1)OCCOCCOCCOc1ccc(cc1)-c1cc(C)c3ccc4c(C)cc(nc4c3n1)-c1ccc(cc1)OCCOCCOCCO2
InChIInChI=1S/C48H52N2O10/c1-33-28-45-37-4-8-39(9-5-37)57-24-20-52-16-18-54-22-26-59-41-30-36(14-15-56-35(3)51)31-42(32-41)60-27-23-55-19-17-53-21-25-58-40-10-6-38(7-11-40)46-29-34(2)44-13-12-43(33)47(49-45)48(44)50-46/h4-13,28-32H,14-27H2,1-3H3
InChIKeyNLJSHBWNCKEFKM-UHFFFAOYSA-N
MW816.95 g/mol
LogP8.13
Rot. Bonds3

About 2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate

2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate (PubChem CID 58954223) has the molecular formula C48H52N2O10 and a molecular weight of 816.95 g/mol. Its IUPAC name is 2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate.

Molecular Properties

Compound Name2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate
PubChem CID58954223
Molecular FormulaC48H52N2O10
Molecular Weight816.95 g/mol
Exact Mass816.36
IUPAC Name2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate
SMILESCC(=O)OCCc1cc2cc(c1)OCCOCCOCCOc1ccc(cc1)-c1cc(C)c3ccc4c(C)cc(nc4c3n1)-c1ccc(cc1)OCCOCCOCCO2
InChIInChI=1S/C48H52N2O10/c1-33-28-45-37-4-8-39(9-5-37)57-24-20-52-16-18-54-22-26-59-41-30-36(14-15-56-35(3)51)31-42(32-41)60-27-23-55-19-17-53-21-25-58-40-10-6-38(7-11-40)46-29-34(2)44-13-12-43(33)47(49-45)48(44)50-46/h4-13,28-32H,14-27H2,1-3H3
InChIKeyNLJSHBWNCKEFKM-UHFFFAOYSA-N
XLogP8.13
TPSA125.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.95
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate?
The IUPAC name of 2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate (CID 58954223) is 2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate.
What is the SMILES notation for 2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate?
The canonical SMILES for 2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate is CC(=O)OCCc1cc2cc(c1)OCCOCCOCCOc1ccc(cc1)-c1cc(C)c3ccc4c(C)cc(nc4c3n1)-c1ccc(cc1)OCCOCCOCCO2.
What is the InChIKey of 2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate?
The InChIKey is NLJSHBWNCKEFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N2O10/c1-33-28-45-37-4-8-39(9-5-37)57-24-20-52-16-18-54-22-26-59-41-30-36(14-15-56-35(3)51)31-42(32-41)60-27-23-55-19-17-53-21-25-58-40-10-6-38(7-11-40)46-29-34(2)44-13-12-43(33)47(49-45)48(44)50-46/h4-13,28-32H,14-27H2,1-3H3.
What are the key properties of 2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate?
2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate has a molecular weight of 816.95 g/mol, XLogP of 8.13, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(37,42-dimethyl-6,9,12,15,21,24,27,30-octaoxa-44,47-diazaheptacyclo[33.8.4.22,5.231,34.116,20.038,46.041,45]dopentaconta-1(44),2(52),3,5(51),16(50),17,19,31(49),32,34(48),35(47),36,38(46),39,41(45),42-hexadecaen-18-yl)ethyl acetate is sourced from PubChem (CID 58954223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).