ethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate

C80H102N2O29 — CID 71608899

IUPACethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate
SMILESCCOC(=O)COc1cc2c(OCC(=O)OCC)cc1Cc1cc(OCC(=O)OCC)c(cc1OCC(=O)NCCCCCCCN)Cc1cc(OCC(=O)OCC)c(cc1OCC(=O)OCC)Cc1cc(OCC(=O)OCC)c(cc1OCC(=O)OCC)Cc1cc(OCC(=O)OCC)c(cc1OCC(=O)OCC)C2
InChIInChI=1S/C80H102N2O29/c1-10-93-72(84)42-103-62-32-51-26-53-33-64(105-44-74(86)95-12-3)55(35-63(53)104-43-73(85)94-11-2)28-57-37-68(109-48-78(90)99-16-7)59(39-67(57)108-47-77(89)98-15-6)30-60-40-69(110-49-79(91)100-17-8)58(38-70(60)111-50-80(92)101-18-9)29-56-36-65(106-45-75(87)96-13-4)54(34-66(56)107-46-76(88)97-14-5)27-52(62)31-61(51)102-41-71(83)82-25-23-21-19-20-22-24-81/h31-40H,10-30,41-50,81H2,1-9H3,(H,82,83)
InChIKeyFARPKPVDTASOLH-UHFFFAOYSA-N
MW1555.68 g/mol
LogP7.84
Rot. Bonds46

About ethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate

ethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate (PubChem CID 71608899) has the molecular formula C80H102N2O29 and a molecular weight of 1555.68 g/mol. Its IUPAC name is ethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate
PubChem CID71608899
Molecular FormulaC80H102N2O29
Molecular Weight1555.68 g/mol
Exact Mass1554.66
IUPAC Nameethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate
SMILESCCOC(=O)COc1cc2c(OCC(=O)OCC)cc1Cc1cc(OCC(=O)OCC)c(cc1OCC(=O)NCCCCCCCN)Cc1cc(OCC(=O)OCC)c(cc1OCC(=O)OCC)Cc1cc(OCC(=O)OCC)c(cc1OCC(=O)OCC)Cc1cc(OCC(=O)OCC)c(cc1OCC(=O)OCC)C2
InChIInChI=1S/C80H102N2O29/c1-10-93-72(84)42-103-62-32-51-26-53-33-64(105-44-74(86)95-12-3)55(35-63(53)104-43-73(85)94-11-2)28-57-37-68(109-48-78(90)99-16-7)59(39-67(57)108-47-77(89)98-15-6)30-60-40-69(110-49-79(91)100-17-8)58(38-70(60)111-50-80(92)101-18-9)29-56-36-65(106-45-75(87)96-13-4)54(34-66(56)107-46-76(88)97-14-5)27-52(62)31-61(51)102-41-71(83)82-25-23-21-19-20-22-24-81/h31-40H,10-30,41-50,81H2,1-9H3,(H,82,83)
InChIKeyFARPKPVDTASOLH-UHFFFAOYSA-N
XLogP7.84
TPSA384.12 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds46
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.68
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate?
The IUPAC name of ethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate (CID 71608899) is ethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate?
The canonical SMILES for ethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate is CCOC(=O)COc1cc2c(OCC(=O)OCC)cc1Cc1cc(OCC(=O)OCC)c(cc1OCC(=O)NCCCCCCCN)Cc1cc(OCC(=O)OCC)c(cc1OCC(=O)OCC)Cc1cc(OCC(=O)OCC)c(cc1OCC(=O)OCC)Cc1cc(OCC(=O)OCC)c(cc1OCC(=O)OCC)C2.
What is the InChIKey of ethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate?
The InChIKey is FARPKPVDTASOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H102N2O29/c1-10-93-72(84)42-103-62-32-51-26-53-33-64(105-44-74(86)95-12-3)55(35-63(53)104-43-73(85)94-11-2)28-57-37-68(109-48-78(90)99-16-7)59(39-67(57)108-47-77(89)98-15-6)30-60-40-69(110-49-79(91)100-17-8)58(38-70(60)111-50-80(92)101-18-9)29-56-36-65(106-45-75(87)96-13-4)54(34-66(56)107-46-76(88)97-14-5)27-52(62)31-61(51)102-41-71(83)82-25-23-21-19-20-22-24-81/h31-40H,10-30,41-50,81H2,1-9H3,(H,82,83).
What are the key properties of ethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate?
ethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate has a molecular weight of 1555.68 g/mol, XLogP of 7.84, 46 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[34-[2-(7-aminoheptylamino)-2-oxoethoxy]-9,14,19,24,26,28,30,32-octakis(2-ethoxy-2-oxoethoxy)-4-hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3(35),4,6(34),8(33),9,11(32),13(31),14,16(30),18,20,23,26,28-pentadecaenyl]oxy]acetate is sourced from PubChem (CID 71608899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).