2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid

C36H32O12 — CID 46233136

IUPAC2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid
SMILESO=C(O)COc1cc2cc(c1)Cc1cccc(c1OCC(=O)O)Cc1cc(cc(OCC(=O)O)c1)Cc1cccc(c1OCC(=O)O)C2
InChIInChI=1S/C36H32O12/c37-31(38)17-45-29-13-21-7-23(15-29)11-27-5-2-6-28(36(27)48-20-34(43)44)12-24-8-22(14-30(16-24)46-18-32(39)40)10-26-4-1-3-25(9-21)35(26)47-19-33(41)42/h1-8,13-16H,9-12,17-20H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyLTFQOZCCOWYXMT-UHFFFAOYSA-N
MW656.64 g/mol
LogP4.22
Rot. Bonds12

About 2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid

2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid (PubChem CID 46233136) has the molecular formula C36H32O12 and a molecular weight of 656.64 g/mol. Its IUPAC name is 2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid
PubChem CID46233136
Molecular FormulaC36H32O12
Molecular Weight656.64 g/mol
Exact Mass656.19
IUPAC Name2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid
SMILESO=C(O)COc1cc2cc(c1)Cc1cccc(c1OCC(=O)O)Cc1cc(cc(OCC(=O)O)c1)Cc1cccc(c1OCC(=O)O)C2
InChIInChI=1S/C36H32O12/c37-31(38)17-45-29-13-21-7-23(15-29)11-27-5-2-6-28(36(27)48-20-34(43)44)12-24-8-22(14-30(16-24)46-18-32(39)40)10-26-4-1-3-25(9-21)35(26)47-19-33(41)42/h1-8,13-16H,9-12,17-20H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyLTFQOZCCOWYXMT-UHFFFAOYSA-N
XLogP4.22
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.64
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid?
The IUPAC name of 2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid (CID 46233136) is 2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid.
What is the SMILES notation for 2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid?
The canonical SMILES for 2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid is O=C(O)COc1cc2cc(c1)Cc1cccc(c1OCC(=O)O)Cc1cc(cc(OCC(=O)O)c1)Cc1cccc(c1OCC(=O)O)C2.
What is the InChIKey of 2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid?
The InChIKey is LTFQOZCCOWYXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O12/c37-31(38)17-45-29-13-21-7-23(15-29)11-27-5-2-6-28(36(27)48-20-34(43)44)12-24-8-22(14-30(16-24)46-18-32(39)40)10-26-4-1-3-25(9-21)35(26)47-19-33(41)42/h1-8,13-16H,9-12,17-20H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid?
2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid has a molecular weight of 656.64 g/mol, XLogP of 4.22, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid is sourced from PubChem (CID 46233136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).