2-[[38,39-bis(carboxymethoxy)-40,41,42-tris[2-(diethylamino)-2-oxoethoxy]-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid

C114H171N3O15 — CID 102094355

About 2-[[38,39-bis(carboxymethoxy)-40,41,42-tris[2-(diethylamino)-2-oxoethoxy]-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid

2-[[38,39-bis(carboxymethoxy)-40,41,42-tris[2-(diethylamino)-2-oxoethoxy]-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid (PubChem CID 102094355) has the molecular formula C114H171N3O15 and a molecular weight of 1823.63 g/mol. Its IUPAC name is 2-[[38,39-bis(carboxymethoxy)-40,41,42-tris[2-(diethylamino)-2-oxoethoxy]-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[38,39-bis(carboxymethoxy)-40,41,42-tris[2-(diethylamino)-2-oxoethoxy]-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid
• PubChem CID: 102094355
• Molecular Formula: C114H171N3O15
• Molecular Weight: 1823.63 g/mol
• Exact Mass: 1822.27
• IUPAC Name: 2-[[38,39-bis(carboxymethoxy)-40,41,42-tris[2-(diethylamino)-2-oxoethoxy]-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid
• SMILES: CCN(CC)C(=O)COc1c2cc(C(C)(C)CC(C)(C)C)cc1Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)N(CC)CC)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)N(CC)CC)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)O)C2
• InChI: InChI=1S/C114H171N3O15/c1-37-115(38-2)91(118)61-127-97-73-43-75-51-86(110(27,28)68-104(10,11)12)53-77(98(75)128-62-92(119)116(39-3)40-4)45-79-55-88(112(31,32)70-106(16,17)18)57-81(100(79)130-64-94(121)122)47-83-59-90(114(35,36)72-108(22,23)24)60-84(102(83)132-66-96(125)126)48-82-58-89(113(33,34)71-107(19,20)21)56-80(101(82)131-65-95(123)124)46-78-54-87(111(29,30)69-105(13,14)15)52-76(99(78)129-63-93(120)117(41-5)42-6)44-74(97)50-85(49-73)109(25,26)67-103(7,8)9/h49-60H,37-48,61-72H2,1-36H3,(H,121,122)(H,123,124)(H,125,126)
• InChIKey: CUKTWQXTVLWEOQ-UHFFFAOYSA-N
• XLogP: 24.96
• TPSA: 228.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1823.63
LogP ≤ 5	24.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[[38,39-bis(carboxymethoxy)-40,41,42-tris[2-(diethylamino)-2-oxoethoxy]-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid?

The IUPAC name of 2-[[38,39-bis(carboxymethoxy)-40,41,42-tris[2-(diethylamino)-2-oxoethoxy]-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid (CID 102094355) is 2-[[38,39-bis(carboxymethoxy)-40,41,42-tris[2-(diethylamino)-2-oxoethoxy]-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid.

What is the SMILES notation for 2-[[38,39-bis(carboxymethoxy)-40,41,42-tris[2-(diethylamino)-2-oxoethoxy]-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid?

The canonical SMILES for 2-[[38,39-bis(carboxymethoxy)-40,41,42-tris[2-(diethylamino)-2-oxoethoxy]-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid is CCN(CC)C(=O)COc1c2cc(C(C)(C)CC(C)(C)C)cc1Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)N(CC)CC)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)N(CC)CC)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1OCC(=O)O)C2.

What is the InChIKey of 2-[[38,39-bis(carboxymethoxy)-40,41,42-tris[2-(diethylamino)-2-oxoethoxy]-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid?

The InChIKey is CUKTWQXTVLWEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H171N3O15/c1-37-115(38-2)91(118)61-127-97-73-43-75-51-86(110(27,28)68-104(10,11)12)53-77(98(75)128-62-92(119)116(39-3)40-4)45-79-55-88(112(31,32)70-106(16,17)18)57-81(100(79)130-64-94(121)122)47-83-59-90(114(35,36)72-108(22,23)24)60-84(102(83)132-66-96(125)126)48-82-58-89(113(33,34)71-107(19,20)21)56-80(101(82)131-65-95(123)124)46-78-54-87(111(29,30)69-105(13,14)15)52-76(99(78)129-63-93(120)117(41-5)42-6)44-74(97)50-85(49-73)109(25,26)67-103(7,8)9/h49-60H,37-48,61-72H2,1-36H3,(H,121,122)(H,123,124)(H,125,126).

What are the key properties of 2-[[38,39-bis(carboxymethoxy)-40,41,42-tris[2-(diethylamino)-2-oxoethoxy]-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid?

2-[[38,39-bis(carboxymethoxy)-40,41,42-tris[2-(diethylamino)-2-oxoethoxy]-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid has a molecular weight of 1823.63 g/mol, XLogP of 24.96, 36 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[38,39-bis(carboxymethoxy)-40,41,42-tris[2-(diethylamino)-2-oxoethoxy]-5,11,17,23,29,35-hexakis(2,4,4-trimethylpentan-2-yl)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3,5,7(42),9,11,13(41),15(40),16,18,21(39),22,24,27(38),28,30,33,35-octadecaenyl]oxy]acetic acid is sourced from PubChem (CID 102094355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).