2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol

C42H50N8O16 — CID 102580048

IUPAC2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol
SMILESCO[C@]1(C)OC2=C(O[C@@]1(C)OC)c1nc2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1c4O[C@@](C)(OC)[C@](C)(OC)O1)c1c3O[C@@](C)(OC)[C@](C)(OC)O1)-c1c(OCCO)ccc(OCCO)c1-2
InChIInChI=1S/C42H50N8O16/c1-37(53-7)39(3,55-9)63-25-23(61-37)31-44-29-21-19(59-17-15-51)13-14-20(60-18-16-52)22(21)30(43-29)45-32-24-26(64-40(4,56-10)38(2,54-8)62-24)34(47-32)49-36-28-27(35(50-36)48-33(25)46-31)65-41(5,57-11)42(6,58-12)66-28/h13-14,51-52H,15-18H2,1-12H3,(H2,43,44,45,46,47,48,49,50)/t37-,38-,39-,40-,41-,42-/m1/s1
InChIKeyQYOMZRNTAXOQRM-GIEDQAFWSA-N
MW922.90 g/mol
LogP3.56
Rot. Bonds12

About 2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol

2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol (PubChem CID 102580048) has the molecular formula C42H50N8O16 and a molecular weight of 922.90 g/mol. Its IUPAC name is 2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol
PubChem CID102580048
Molecular FormulaC42H50N8O16
Molecular Weight922.90 g/mol
Exact Mass922.33
IUPAC Name2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol
SMILESCO[C@]1(C)OC2=C(O[C@@]1(C)OC)c1nc2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1c4O[C@@](C)(OC)[C@](C)(OC)O1)c1c3O[C@@](C)(OC)[C@](C)(OC)O1)-c1c(OCCO)ccc(OCCO)c1-2
InChIInChI=1S/C42H50N8O16/c1-37(53-7)39(3,55-9)63-25-23(61-37)31-44-29-21-19(59-17-15-51)13-14-20(60-18-16-52)22(21)30(43-29)45-32-24-26(64-40(4,56-10)38(2,54-8)62-24)34(47-32)49-36-28-27(35(50-36)48-33(25)46-31)65-41(5,57-11)42(6,58-12)66-28/h13-14,51-52H,15-18H2,1-12H3,(H2,43,44,45,46,47,48,49,50)/t37-,38-,39-,40-,41-,42-/m1/s1
InChIKeyQYOMZRNTAXOQRM-GIEDQAFWSA-N
XLogP3.56
TPSA278.60 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.90
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol?
The IUPAC name of 2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol (CID 102580048) is 2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol.
What is the SMILES notation for 2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol?
The canonical SMILES for 2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol is CO[C@]1(C)OC2=C(O[C@@]1(C)OC)c1nc2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1c4O[C@@](C)(OC)[C@](C)(OC)O1)c1c3O[C@@](C)(OC)[C@](C)(OC)O1)-c1c(OCCO)ccc(OCCO)c1-2.
What is the InChIKey of 2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol?
The InChIKey is QYOMZRNTAXOQRM-GIEDQAFWSA-N. The full InChI is InChI=1S/C42H50N8O16/c1-37(53-7)39(3,55-9)63-25-23(61-37)31-44-29-21-19(59-17-15-51)13-14-20(60-18-16-52)22(21)30(43-29)45-32-24-26(64-40(4,56-10)38(2,54-8)62-24)34(47-32)49-36-28-27(35(50-36)48-33(25)46-31)65-41(5,57-11)42(6,58-12)66-28/h13-14,51-52H,15-18H2,1-12H3,(H2,43,44,45,46,47,48,49,50)/t37-,38-,39-,40-,41-,42-/m1/s1.
What are the key properties of 2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol?
2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol has a molecular weight of 922.90 g/mol, XLogP of 3.56, 12 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6R,7R,15R,16R,24R,25R)-35-(2-hydroxyethoxy)-6,7,15,16,24,25-hexamethoxy-6,7,15,16,24,25-hexamethyl-5,8,14,17,23,26-hexaoxa-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),10,12,18,20,22(27),28,30(37),31,33,35-tridecaen-32-yl]oxy]ethanol is sourced from PubChem (CID 102580048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).