2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid

C54H48O18 — CID 100979111

IUPAC2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid
SMILESO=C(O)COc1c2cccc1Cc1cccc(c1OCC(=O)O)Cc1cccc(c1OCC(=O)O)Cc1cccc(c1OCC(=O)O)Cc1cccc(c1OCC(=O)O)Cc1cccc(c1OCC(=O)O)C2
InChIInChI=1S/C54H48O18/c55-43(56)25-67-49-31-7-1-8-32(49)20-34-10-3-12-36(51(34)69-27-45(59)60)22-38-14-5-16-40(53(38)71-29-47(63)64)24-42-18-6-17-41(54(42)72-30-48(65)66)23-39-15-4-13-37(52(39)70-28-46(61)62)21-35-11-2-9-33(19-31)50(35)68-26-44(57)58/h1-18H,19-30H2,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyQOUDTINUVXRCHG-UHFFFAOYSA-N
MW984.96 g/mol
LogP6.33
Rot. Bonds18

About 2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid

2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid (PubChem CID 100979111) has the molecular formula C54H48O18 and a molecular weight of 984.96 g/mol. Its IUPAC name is 2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid
PubChem CID100979111
Molecular FormulaC54H48O18
Molecular Weight984.96 g/mol
Exact Mass984.28
IUPAC Name2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid
SMILESO=C(O)COc1c2cccc1Cc1cccc(c1OCC(=O)O)Cc1cccc(c1OCC(=O)O)Cc1cccc(c1OCC(=O)O)Cc1cccc(c1OCC(=O)O)Cc1cccc(c1OCC(=O)O)C2
InChIInChI=1S/C54H48O18/c55-43(56)25-67-49-31-7-1-8-32(49)20-34-10-3-12-36(51(34)69-27-45(59)60)22-38-14-5-16-40(53(38)71-29-47(63)64)24-42-18-6-17-41(54(42)72-30-48(65)66)23-39-15-4-13-37(52(39)70-28-46(61)62)21-35-11-2-9-33(19-31)50(35)68-26-44(57)58/h1-18H,19-30H2,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKeyQOUDTINUVXRCHG-UHFFFAOYSA-N
XLogP6.33
TPSA279.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500984.96
LogP ≤ 56.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid?
The IUPAC name of 2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid (CID 100979111) is 2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid.
What is the SMILES notation for 2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid?
The canonical SMILES for 2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid is O=C(O)COc1c2cccc1Cc1cccc(c1OCC(=O)O)Cc1cccc(c1OCC(=O)O)Cc1cccc(c1OCC(=O)O)Cc1cccc(c1OCC(=O)O)Cc1cccc(c1OCC(=O)O)C2.
What is the InChIKey of 2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid?
The InChIKey is QOUDTINUVXRCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48O18/c55-43(56)25-67-49-31-7-1-8-32(49)20-34-10-3-12-36(51(34)69-27-45(59)60)22-38-14-5-16-40(53(38)71-29-47(63)64)24-42-18-6-17-41(54(42)72-30-48(65)66)23-39-15-4-13-37(52(39)70-28-46(61)62)21-35-11-2-9-33(19-31)50(35)68-26-44(57)58/h1-18H,19-30H2,(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66).
What are the key properties of 2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid?
2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid has a molecular weight of 984.96 g/mol, XLogP of 6.33, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[38,39,40,41,42-pentakis(carboxymethoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaenyl]oxy]acetic acid is sourced from PubChem (CID 100979111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).