3-O-[2-[[26-[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-27,28-bis[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] 1-O-ethyl propanedioate

C78H100O20 — CID 165373582

About 3-O-[2-[[26-[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-27,28-bis[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] 1-O-ethyl propanedioate

3-O-[2-[[26-[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-27,28-bis[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] 1-O-ethyl propanedioate (PubChem CID 165373582) has the molecular formula C78H100O20 and a molecular weight of 1357.64 g/mol. Its IUPAC name is 3-O-[2-[[26-[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-27,28-bis[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] 1-O-ethyl propanedioate.

Molecular Properties

• Compound Name: 3-O-[2-[[26-[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-27,28-bis[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] 1-O-ethyl propanedioate
• PubChem CID: 165373582
• Molecular Formula: C78H100O20
• Molecular Weight: 1357.64 g/mol
• Exact Mass: 1356.68
• IUPAC Name: 3-O-[2-[[26-[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-27,28-bis[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] 1-O-ethyl propanedioate
• SMILES: C=C(C)C(=O)OCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)CC(=O)OCC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)CC(=O)OCC)C2
• InChI: InChI=1S/C78H100O20/c1-11-17-21-25-65(79)53-37-57-45-58-38-54(66(80)26-22-18-12-2)40-60(74(58)94-32-30-92-72(86)50-70(84)90-16-6)47-62-42-56(68(82)28-24-20-14-4)44-64(76(62)96-34-36-98-78(88)52(9)10)48-63-43-55(67(81)27-23-19-13-3)41-61(75(63)95-33-35-97-77(87)51(7)8)46-59(39-53)73(57)93-31-29-91-71(85)49-69(83)89-15-5/h37-44H,7,9,11-36,45-50H2,1-6,8,10H3
• InChIKey: LEWRLQPPCVCBAA-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 263.00 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 44
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.64
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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 3-O-[2-[[26-[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-27,28-bis[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] 1-O-ethyl propanedioate?

The IUPAC name of 3-O-[2-[[26-[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-27,28-bis[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] 1-O-ethyl propanedioate (CID 165373582) is 3-O-[2-[[26-[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-27,28-bis[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] 1-O-ethyl propanedioate.

What is the SMILES notation for 3-O-[2-[[26-[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-27,28-bis[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] 1-O-ethyl propanedioate?

The canonical SMILES for 3-O-[2-[[26-[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-27,28-bis[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] 1-O-ethyl propanedioate is C=C(C)C(=O)OCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)CC(=O)OCC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)CC(=O)OCC)C2.

What is the InChIKey of 3-O-[2-[[26-[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-27,28-bis[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] 1-O-ethyl propanedioate?

The InChIKey is LEWRLQPPCVCBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H100O20/c1-11-17-21-25-65(79)53-37-57-45-58-38-54(66(80)26-22-18-12-2)40-60(74(58)94-32-30-92-72(86)50-70(84)90-16-6)47-62-42-56(68(82)28-24-20-14-4)44-64(76(62)96-34-36-98-78(88)52(9)10)48-63-43-55(67(81)27-23-19-13-3)41-61(75(63)95-33-35-97-77(87)51(7)8)46-59(39-53)73(57)93-31-29-91-71(85)49-69(83)89-15-5/h37-44H,7,9,11-36,45-50H2,1-6,8,10H3.

What are the key properties of 3-O-[2-[[26-[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-27,28-bis[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] 1-O-ethyl propanedioate?

3-O-[2-[[26-[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-27,28-bis[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] 1-O-ethyl propanedioate has a molecular weight of 1357.64 g/mol, XLogP of 14.16, 44 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-[[26-[2-(3-ethoxy-3-oxopropanoyl)oxyethoxy]-5,11,17,23-tetra(hexanoyl)-27,28-bis[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] 1-O-ethyl propanedioate is sourced from PubChem (CID 165373582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).