2-[[5,11,17,23-tetra(heptanoyl)-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxobutanoate

C80H104O17 — CID 165373399

About 2-[[5,11,17,23-tetra(heptanoyl)-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxobutanoate

2-[[5,11,17,23-tetra(heptanoyl)-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxobutanoate (PubChem CID 165373399) has the molecular formula C80H104O17 and a molecular weight of 1337.69 g/mol. Its IUPAC name is 2-[[5,11,17,23-tetra(heptanoyl)-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxobutanoate.

Molecular Properties

• Compound Name: 2-[[5,11,17,23-tetra(heptanoyl)-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxobutanoate
• PubChem CID: 165373399
• Molecular Formula: C80H104O17
• Molecular Weight: 1337.69 g/mol
• Exact Mass: 1336.73
• IUPAC Name: 2-[[5,11,17,23-tetra(heptanoyl)-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxobutanoate
• SMILES: C=C(C)C(=O)OCCOc1c2cc(C(=O)CCCCCC)cc1Cc1cc(C(=O)CCCCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(C(=O)CCCCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(C(=O)CCCCCC)cc(c1OCCOC(=O)CC(C)=O)C2
• InChI: InChI=1S/C80H104O17/c1-12-16-20-24-28-69(82)57-41-61-49-63-43-58(70(83)29-25-21-17-13-2)45-65(75(63)92-34-37-95-78(87)53(5)6)51-67-47-60(72(85)31-27-23-19-15-4)48-68(77(67)94-36-39-97-80(89)55(9)10)52-66-46-59(71(84)30-26-22-18-14-3)44-64(76(66)93-35-38-96-79(88)54(7)8)50-62(42-57)74(61)91-33-32-90-73(86)40-56(11)81/h41-48H,5,7,9,12-40,49-52H2,1-4,6,8,10-11H3
• InChIKey: LWTDXHCHYWJVLX-UHFFFAOYSA-N
• XLogP: 16.37
• TPSA: 227.47 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 45
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.69
LogP ≤ 5	16.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5,11,17,23-tetra(heptanoyl)-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxobutanoate?

The IUPAC name of 2-[[5,11,17,23-tetra(heptanoyl)-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxobutanoate (CID 165373399) is 2-[[5,11,17,23-tetra(heptanoyl)-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxobutanoate.

What is the SMILES notation for 2-[[5,11,17,23-tetra(heptanoyl)-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxobutanoate?

The canonical SMILES for 2-[[5,11,17,23-tetra(heptanoyl)-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxobutanoate is C=C(C)C(=O)OCCOc1c2cc(C(=O)CCCCCC)cc1Cc1cc(C(=O)CCCCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(C(=O)CCCCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(C(=O)CCCCCC)cc(c1OCCOC(=O)CC(C)=O)C2.

What is the InChIKey of 2-[[5,11,17,23-tetra(heptanoyl)-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxobutanoate?

The InChIKey is LWTDXHCHYWJVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H104O17/c1-12-16-20-24-28-69(82)57-41-61-49-63-43-58(70(83)29-25-21-17-13-2)45-65(75(63)92-34-37-95-78(87)53(5)6)51-67-47-60(72(85)31-27-23-19-15-4)48-68(77(67)94-36-39-97-80(89)55(9)10)52-66-46-59(71(84)30-26-22-18-14-3)44-64(76(66)93-35-38-96-79(88)54(7)8)50-62(42-57)74(61)91-33-32-90-73(86)40-56(11)81/h41-48H,5,7,9,12-40,49-52H2,1-4,6,8,10-11H3.

What are the key properties of 2-[[5,11,17,23-tetra(heptanoyl)-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxobutanoate?

2-[[5,11,17,23-tetra(heptanoyl)-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxobutanoate has a molecular weight of 1337.69 g/mol, XLogP of 16.37, 45 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,11,17,23-tetra(heptanoyl)-26,27,28-tris[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl]oxy]ethyl 3-oxobutanoate is sourced from PubChem (CID 165373399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).