1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26-[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-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] propanedioate;1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-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] propanedioate

C136H176O30 — CID 167630125

About 1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26-[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-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] propanedioate;1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-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] propanedioate

1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26-[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-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] propanedioate;1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-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] propanedioate (PubChem CID 167630125) has the molecular formula C136H176O30 and a molecular weight of 2290.87 g/mol. Its IUPAC name is 1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26-[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-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] propanedioate;1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-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] propanedioate.

Molecular Properties

• Compound Name: 1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26-[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-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] propanedioate;1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-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] propanedioate
• PubChem CID: 167630125
• Molecular Formula: C136H176O30
• Molecular Weight: 2290.87 g/mol
• Exact Mass: 2289.22
• IUPAC Name: 1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26-[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-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] propanedioate;1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-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] propanedioate
• SMILES: C=C(C)C(=O)OCCOc1c2cc(CCCC)cc1Cc1cc(CCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(CCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(CCCC)cc(c1OCCOC(=O)CC(=O)OC)C2.C=C(C)C(=O)OCCOc1c2cc(CCCC)cc1Cc1cc(CCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(CCCC)cc(c1OCCOC(=O)CC(=O)OC)Cc1cc(CCCC)cc(c1OCCOC(=O)CC(=O)OC)C2
• InChI: InChI=1S/C68H88O16.C68H88O14/c1-11-15-19-47-31-51-39-52-32-48(20-16-12-2)34-54(64(52)80-26-24-78-62(72)44-60(70)76-10)41-56-36-50(22-18-14-4)38-58(66(56)82-28-30-84-68(74)46(7)8)42-57-37-49(21-17-13-3)35-55(65(57)81-27-29-83-67(73)45(5)6)40-53(33-47)63(51)79-25-23-77-61(71)43-59(69)75-9;1-12-16-20-48-32-52-40-54-34-49(21-17-13-2)36-56(63(54)77-26-29-80-66(71)45(5)6)42-58-38-51(23-19-15-4)39-59(65(58)79-28-31-82-68(73)47(9)10)43-57-37-50(22-18-14-3)35-55(64(57)78-27-30-81-67(72)46(7)8)41-53(33-48)62(52)76-25-24-75-61(70)44-60(69)74-11/h31-38H,5,7,11-30,39-44H2,1-4,6,8-10H3;32-39H,5,7,9,12-31,40-44H2,1-4,6,8,10-11H3
• InChIKey: NRASLBRDBGENMC-UHFFFAOYSA-N
• XLogP: 24.41
• TPSA: 363.14 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 67
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2290.87
LogP ≤ 5	24.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

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 1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26-[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-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] propanedioate;1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-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] propanedioate?

The IUPAC name of 1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26-[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-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] propanedioate;1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-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] propanedioate (CID 167630125) is 1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26-[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-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] propanedioate;1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-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] propanedioate.

What is the SMILES notation for 1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26-[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-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] propanedioate;1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-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] propanedioate?

The canonical SMILES for 1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26-[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-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] propanedioate;1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-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] propanedioate is C=C(C)C(=O)OCCOc1c2cc(CCCC)cc1Cc1cc(CCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(CCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(CCCC)cc(c1OCCOC(=O)CC(=O)OC)C2.C=C(C)C(=O)OCCOc1c2cc(CCCC)cc1Cc1cc(CCCC)cc(c1OCCOC(=O)C(=C)C)Cc1cc(CCCC)cc(c1OCCOC(=O)CC(=O)OC)Cc1cc(CCCC)cc(c1OCCOC(=O)CC(=O)OC)C2.

What is the InChIKey of 1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26-[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-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] propanedioate;1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-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] propanedioate?

The InChIKey is NRASLBRDBGENMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H88O16.C68H88O14/c1-11-15-19-47-31-51-39-52-32-48(20-16-12-2)34-54(64(52)80-26-24-78-62(72)44-60(70)76-10)41-56-36-50(22-18-14-4)38-58(66(56)82-28-30-84-68(74)46(7)8)42-57-37-49(21-17-13-3)35-55(65(57)81-27-29-83-67(73)45(5)6)40-53(33-47)63(51)79-25-23-77-61(71)43-59(69)75-9;1-12-16-20-48-32-52-40-54-34-49(21-17-13-2)36-56(63(54)77-26-29-80-66(71)45(5)6)42-58-38-51(23-19-15-4)39-59(65(58)79-28-31-82-68(73)47(9)10)43-57-37-50(22-18-14-3)35-55(64(57)78-27-30-81-67(72)46(7)8)41-53(33-48)62(52)76-25-24-75-61(70)44-60(69)74-11/h31-38H,5,7,11-30,39-44H2,1-4,6,8-10H3;32-39H,5,7,9,12-31,40-44H2,1-4,6,8,10-11H3.

What are the key properties of 1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26-[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-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] propanedioate;1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-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] propanedioate?

1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26-[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-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] propanedioate;1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-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] propanedioate has a molecular weight of 2290.87 g/mol, XLogP of 24.41, 67 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-26-[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-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] propanedioate;1-O-methyl 3-O-[2-[[5,11,17,23-tetrabutyl-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] propanedioate is sourced from PubChem (CID 167630125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).