2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid

C81H112O15 — CID 102308128

IUPAC2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid
SMILESCC(C)(C)OC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)C2
InChIInChI=1S/C81H112O15/c1-73(2,3)58-33-48-28-50-35-59(74(4,5)6)37-52(69(50)89-44-64(84)93-78(16,17)18)30-54-39-61(76(10,11)12)41-56(71(54)91-46-66(86)95-80(22,23)24)32-57-42-62(77(13,14)15)40-55(72(57)92-47-67(87)96-81(25,26)27)31-53-38-60(75(7,8)9)36-51(29-49(34-58)68(48)88-43-63(82)83)70(53)90-45-65(85)94-79(19,20)21/h33-42H,28-32,43-47H2,1-27H3,(H,82,83)
InChIKeyQZLAYXIPZPCMCH-UHFFFAOYSA-N
MW1325.77 g/mol
LogP16.79
Rot. Bonds15

About 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid

2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid (PubChem CID 102308128) has the molecular formula C81H112O15 and a molecular weight of 1325.77 g/mol. Its IUPAC name is 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid
PubChem CID102308128
Molecular FormulaC81H112O15
Molecular Weight1325.77 g/mol
Exact Mass1324.80
IUPAC Name2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid
SMILESCC(C)(C)OC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)C2
InChIInChI=1S/C81H112O15/c1-73(2,3)58-33-48-28-50-35-59(74(4,5)6)37-52(69(50)89-44-64(84)93-78(16,17)18)30-54-39-61(76(10,11)12)41-56(71(54)91-46-66(86)95-80(22,23)24)32-57-42-62(77(13,14)15)40-55(72(57)92-47-67(87)96-81(25,26)27)31-53-38-60(75(7,8)9)36-51(29-49(34-58)68(48)88-43-63(82)83)70(53)90-45-65(85)94-79(19,20)21/h33-42H,28-32,43-47H2,1-27H3,(H,82,83)
InChIKeyQZLAYXIPZPCMCH-UHFFFAOYSA-N
XLogP16.79
TPSA188.65 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.77
LogP ≤ 516.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid?
The IUPAC name of 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid (CID 102308128) is 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid.
What is the SMILES notation for 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid?
The canonical SMILES for 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid is CC(C)(C)OC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)C2.
What is the InChIKey of 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid?
The InChIKey is QZLAYXIPZPCMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H112O15/c1-73(2,3)58-33-48-28-50-35-59(74(4,5)6)37-52(69(50)89-44-64(84)93-78(16,17)18)30-54-39-61(76(10,11)12)41-56(71(54)91-46-66(86)95-80(22,23)24)32-57-42-62(77(13,14)15)40-55(72(57)92-47-67(87)96-81(25,26)27)31-53-38-60(75(7,8)9)36-51(29-49(34-58)68(48)88-43-63(82)83)70(53)90-45-65(85)94-79(19,20)21/h33-42H,28-32,43-47H2,1-27H3,(H,82,83).
What are the key properties of 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid?
2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid has a molecular weight of 1325.77 g/mol, XLogP of 16.79, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,11,17,23,29-pentatert-butyl-32,33,34,35-tetrakis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-31-hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaenyl]oxy]acetic acid is sourced from PubChem (CID 102308128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).