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-oxopentanoate

C81H106O17 — CID 165373519

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-oxopentanoate

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-oxopentanoate (PubChem CID 165373519) has the molecular formula C81H106O17 and a molecular weight of 1351.72 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-oxopentanoate.

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-oxopentanoate
• PubChem CID: 165373519
• Molecular Formula: C81H106O17
• Molecular Weight: 1351.72 g/mol
• Exact Mass: 1350.74
• 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-oxopentanoate
• 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(=O)CC)C2
• InChI: InChI=1S/C81H106O17/c1-12-17-21-25-29-70(83)57-41-61-49-63-43-58(71(84)30-26-22-18-13-2)45-65(76(63)93-35-38-96-79(88)54(6)7)51-67-47-60(73(86)32-28-24-20-15-4)48-68(78(67)95-37-40-98-81(90)56(10)11)52-66-46-59(72(85)31-27-23-19-14-3)44-64(77(66)94-36-39-97-80(89)55(8)9)50-62(42-57)75(61)92-34-33-91-74(87)53-69(82)16-5/h41-48H,6,8,10,12-40,49-53H2,1-5,7,9,11H3
• InChIKey: OOIVWBJNFVNDFN-UHFFFAOYSA-N
• XLogP: 16.76
• TPSA: 227.47 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 46
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1351.72
LogP ≤ 5	16.76
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-oxopentanoate?

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-oxopentanoate (CID 165373519) 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-oxopentanoate.

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-oxopentanoate?

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-oxopentanoate 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(=O)CC)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-oxopentanoate?

The InChIKey is OOIVWBJNFVNDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H106O17/c1-12-17-21-25-29-70(83)57-41-61-49-63-43-58(71(84)30-26-22-18-13-2)45-65(76(63)93-35-38-96-79(88)54(6)7)51-67-47-60(73(86)32-28-24-20-15-4)48-68(78(67)95-37-40-98-81(90)56(10)11)52-66-46-59(72(85)31-27-23-19-14-3)44-64(77(66)94-36-39-97-80(89)55(8)9)50-62(42-57)75(61)92-34-33-91-74(87)53-69(82)16-5/h41-48H,6,8,10,12-40,49-53H2,1-5,7,9,11H3.

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-oxopentanoate?

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-oxopentanoate has a molecular weight of 1351.72 g/mol, XLogP of 16.76, 46 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-oxopentanoate is sourced from PubChem (CID 165373519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).