2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid

C48H36O18 — CID 122375975

IUPAC2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid
SMILESO=C(O)COc1ccc2cc1c1cc(ccc1OCC(=O)O)c1ccc(OCC(=O)O)c(c1)c1cc(ccc1OCC(=O)O)c1ccc(OCC(=O)O)c(c1)c1cc2ccc1OCC(=O)O
InChIInChI=1S/C48H36O18/c49-43(50)19-61-37-7-1-25-13-31(37)33-15-27(3-9-39(33)63-21-45(53)54)29-5-11-41(65-23-47(57)58)35(17-29)36-18-30(6-12-42(36)66-24-48(59)60)28-4-10-40(64-22-46(55)56)34(16-28)32-14-26(25)2-8-38(32)62-20-44(51)52/h1-18H,19-24H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyASGWJIGWIYDOBD-UHFFFAOYSA-N
MW900.80 g/mol
LogP7.07
Rot. Bonds18

About 2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid

2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid (PubChem CID 122375975) has the molecular formula C48H36O18 and a molecular weight of 900.80 g/mol. Its IUPAC name is 2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid
PubChem CID122375975
Molecular FormulaC48H36O18
Molecular Weight900.80 g/mol
Exact Mass900.19
IUPAC Name2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid
SMILESO=C(O)COc1ccc2cc1c1cc(ccc1OCC(=O)O)c1ccc(OCC(=O)O)c(c1)c1cc(ccc1OCC(=O)O)c1ccc(OCC(=O)O)c(c1)c1cc2ccc1OCC(=O)O
InChIInChI=1S/C48H36O18/c49-43(50)19-61-37-7-1-25-13-31(37)33-15-27(3-9-39(33)63-21-45(53)54)29-5-11-41(65-23-47(57)58)35(17-29)36-18-30(6-12-42(36)66-24-48(59)60)28-4-10-40(64-22-46(55)56)34(16-28)32-14-26(25)2-8-38(32)62-20-44(51)52/h1-18H,19-24H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyASGWJIGWIYDOBD-UHFFFAOYSA-N
XLogP7.07
TPSA279.18 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500900.80
LogP ≤ 57.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid?
The IUPAC name of 2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid (CID 122375975) is 2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid.
What is the SMILES notation for 2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid?
The canonical SMILES for 2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid is O=C(O)COc1ccc2cc1c1cc(ccc1OCC(=O)O)c1ccc(OCC(=O)O)c(c1)c1cc(ccc1OCC(=O)O)c1ccc(OCC(=O)O)c(c1)c1cc2ccc1OCC(=O)O.
What is the InChIKey of 2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid?
The InChIKey is ASGWJIGWIYDOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36O18/c49-43(50)19-61-37-7-1-25-13-31(37)33-15-27(3-9-39(33)63-21-45(53)54)29-5-11-41(65-23-47(57)58)35(17-29)36-18-30(6-12-42(36)66-24-48(59)60)28-4-10-40(64-22-46(55)56)34(16-28)32-14-26(25)2-8-38(32)62-20-44(51)52/h1-18H,19-24H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60).
What are the key properties of 2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid?
2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid has a molecular weight of 900.80 g/mol, XLogP of 7.07, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10,13,20,23,30-pentakis(carboxymethoxy)-3-heptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7(35),8,10,12,14,16(34),17(33),18,20,22,24,26(32),27(31),28-octadecaenyl]oxy]acetic acid is sourced from PubChem (CID 122375975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).