2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid

C52H64O12 — CID 46233137

IUPAC2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid
SMILESCC(C)(C)c1cc2c(OCC(=O)O)c(c1)Cc1cc(OCC(=O)O)cc(c1C(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(OCC(=O)O)cc(c1C(C)(C)C)C2
InChIInChI=1S/C52H64O12/c1-49(2,3)37-17-33-13-29-21-39(61-25-41(53)54)23-31(45(29)51(7,8)9)15-35-19-38(50(4,5)6)20-36(48(35)64-28-44(59)60)16-32-24-40(62-26-42(55)56)22-30(46(32)52(10,11)12)14-34(18-37)47(33)63-27-43(57)58/h17-24H,13-16,25-28H2,1-12H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyVDCXBAFLNYZUSI-UHFFFAOYSA-N
MW881.07 g/mol
LogP9.41
Rot. Bonds12

About 2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid

2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid (PubChem CID 46233137) has the molecular formula C52H64O12 and a molecular weight of 881.07 g/mol. Its IUPAC name is 2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid
PubChem CID46233137
Molecular FormulaC52H64O12
Molecular Weight881.07 g/mol
Exact Mass880.44
IUPAC Name2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid
SMILESCC(C)(C)c1cc2c(OCC(=O)O)c(c1)Cc1cc(OCC(=O)O)cc(c1C(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(OCC(=O)O)cc(c1C(C)(C)C)C2
InChIInChI=1S/C52H64O12/c1-49(2,3)37-17-33-13-29-21-39(61-25-41(53)54)23-31(45(29)51(7,8)9)15-35-19-38(50(4,5)6)20-36(48(35)64-28-44(59)60)16-32-24-40(62-26-42(55)56)22-30(46(32)52(10,11)12)14-34(18-37)47(33)63-27-43(57)58/h17-24H,13-16,25-28H2,1-12H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyVDCXBAFLNYZUSI-UHFFFAOYSA-N
XLogP9.41
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.07
LogP ≤ 59.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid?
The IUPAC name of 2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid (CID 46233137) is 2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid.
What is the SMILES notation for 2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid?
The canonical SMILES for 2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid is CC(C)(C)c1cc2c(OCC(=O)O)c(c1)Cc1cc(OCC(=O)O)cc(c1C(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(OCC(=O)O)cc(c1C(C)(C)C)C2.
What is the InChIKey of 2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid?
The InChIKey is VDCXBAFLNYZUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64O12/c1-49(2,3)37-17-33-13-29-21-39(61-25-41(53)54)23-31(45(29)51(7,8)9)15-35-19-38(50(4,5)6)20-36(48(35)64-28-44(59)60)16-32-24-40(62-26-42(55)56)22-30(46(32)52(10,11)12)14-34(18-37)47(33)63-27-43(57)58/h17-24H,13-16,25-28H2,1-12H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60).
What are the key properties of 2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid?
2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid has a molecular weight of 881.07 g/mol, XLogP of 9.41, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11,23,26,28-tetratert-butyl-17,25,27-tris(carboxymethoxy)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetic acid is sourced from PubChem (CID 46233137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).