ethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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

C112H148O22 — CID 160592341

IUPACethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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
SMILESC.C.CC(C)(C)c1cc2c(OCC(=O)O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)C2.CCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(C)=O)Cc1cc(C(C)(C)C)cc(c1OCC(C)=O)C2
InChIInChI=1S/C58H76O10.C52H64O12.2CH4/c1-17-63-49(61)33-67-53-41-20-39-25-45(55(5,6)7)23-37(51(39)65-31-35(3)59)19-38-24-46(56(8,9)10)26-40(52(38)66-32-36(4)60)21-42-28-48(58(14,15)16)30-44(54(42)68-34-50(62)64-18-2)22-43(53)29-47(27-41)57(11,12)13;1-49(2,3)37-17-29-13-31-19-38(50(4,5)6)21-33(46(31)62-26-42(55)56)15-35-23-40(52(10,11)12)24-36(48(35)64-28-44(59)60)16-34-22-39(51(7,8)9)20-32(47(34)63-27-43(57)58)14-30(18-37)45(29)61-25-41(53)54;;/h23-30H,17-22,31-34H2,1-16H3;17-24H,13-16,25-28H2,1-12H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60);2*1H4
InChIKeyRDESCBKQHBUTAA-UHFFFAOYSA-N
MW1846.39 g/mol
LogP22.05
Rot. Bonds26

About ethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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

ethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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 160592341) has the molecular formula C112H148O22 and a molecular weight of 1846.39 g/mol. Its IUPAC name is ethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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 Nameethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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 CID160592341
Molecular FormulaC112H148O22
Molecular Weight1846.39 g/mol
Exact Mass1845.05
IUPAC Nameethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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
SMILESC.C.CC(C)(C)c1cc2c(OCC(=O)O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)C2.CCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(C)=O)Cc1cc(C(C)(C)C)cc(c1OCC(C)=O)C2
InChIInChI=1S/C58H76O10.C52H64O12.2CH4/c1-17-63-49(61)33-67-53-41-20-39-25-45(55(5,6)7)23-37(51(39)65-31-35(3)59)19-38-24-46(56(8,9)10)26-40(52(38)66-32-36(4)60)21-42-28-48(58(14,15)16)30-44(54(42)68-34-50(62)64-18-2)22-43(53)29-47(27-41)57(11,12)13;1-49(2,3)37-17-29-13-31-19-38(50(4,5)6)21-33(46(31)62-26-42(55)56)15-35-23-40(52(10,11)12)24-36(48(35)64-28-44(59)60)16-34-22-39(51(7,8)9)20-32(47(34)63-27-43(57)58)14-30(18-37)45(29)61-25-41(53)54;;/h23-30H,17-22,31-34H2,1-16H3;17-24H,13-16,25-28H2,1-12H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60);2*1H4
InChIKeyRDESCBKQHBUTAA-UHFFFAOYSA-N
XLogP22.05
TPSA309.78 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001846.39
LogP ≤ 522.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze ethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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 ethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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 160592341) is ethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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 ethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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 ethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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 C.C.CC(C)(C)c1cc2c(OCC(=O)O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)C2.CCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cc(C(C)(C)C)cc(c1OCC(C)=O)Cc1cc(C(C)(C)C)cc(c1OCC(C)=O)C2.
What is the InChIKey of ethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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 RDESCBKQHBUTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H76O10.C52H64O12.2CH4/c1-17-63-49(61)33-67-53-41-20-39-25-45(55(5,6)7)23-37(51(39)65-31-35(3)59)19-38-24-46(56(8,9)10)26-40(52(38)66-32-36(4)60)21-42-28-48(58(14,15)16)30-44(54(42)68-34-50(62)64-18-2)22-43(53)29-47(27-41)57(11,12)13;1-49(2,3)37-17-29-13-31-19-38(50(4,5)6)21-33(46(31)62-26-42(55)56)15-35-23-40(52(10,11)12)24-36(48(35)64-28-44(59)60)16-34-22-39(51(7,8)9)20-32(47(34)63-27-43(57)58)14-30(18-37)45(29)61-25-41(53)54;;/h23-30H,17-22,31-34H2,1-16H3;17-24H,13-16,25-28H2,1-12H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60);2*1H4.
What are the key properties of ethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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?
ethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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 1846.39 g/mol, XLogP of 22.05, 26 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5,11,17,23-tetratert-butyl-26-(2-ethoxy-2-oxoethoxy)-27,28-bis(2-oxopropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate;methane;2-[[5,11,17,23-tetratert-butyl-26,27,28-tris(carboxymethoxy)-25-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 160592341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).