1-O-methyl 3-O-[2-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] propanedioate

C76H96O22 — CID 165373531

About 1-O-methyl 3-O-[2-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] propanedioate

1-O-methyl 3-O-[2-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] propanedioate (PubChem CID 165373531) has the molecular formula C76H96O22 and a molecular weight of 1361.58 g/mol. Its IUPAC name is 1-O-methyl 3-O-[2-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] propanedioate.

Molecular Properties

• Compound Name: 1-O-methyl 3-O-[2-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] propanedioate
• PubChem CID: 165373531
• Molecular Formula: C76H96O22
• Molecular Weight: 1361.58 g/mol
• Exact Mass: 1360.64
• IUPAC Name: 1-O-methyl 3-O-[2-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] propanedioate
• SMILES: C=C(C)C(=O)OCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)CC(=O)OC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)CC(=O)OC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)CC(=O)OC)C2
• InChI: InChI=1S/C76H96O22/c1-10-14-18-22-62(77)50-34-54-42-56-36-51(63(78)23-19-15-11-2)38-58(73(56)95-30-27-92-70(85)47-67(82)89-8)44-60-40-53(65(80)25-21-17-13-4)41-61(75(60)97-32-33-98-76(87)49(5)6)45-59-39-52(64(79)24-20-16-12-3)37-57(74(59)96-31-28-93-71(86)48-68(83)90-9)43-55(35-50)72(54)94-29-26-91-69(84)46-66(81)88-7/h34-41H,5,10-33,42-48H2,1-4,6-9H3
• InChIKey: IPWVRPHLYCDOKY-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 289.30 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 43
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1361.58
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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-tetra(hexanoyl)-26,27-bis[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] propanedioate?

The IUPAC name of 1-O-methyl 3-O-[2-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] propanedioate (CID 165373531) is 1-O-methyl 3-O-[2-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] propanedioate.

What is the SMILES notation for 1-O-methyl 3-O-[2-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] propanedioate?

The canonical SMILES for 1-O-methyl 3-O-[2-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] propanedioate is C=C(C)C(=O)OCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)CC(=O)OC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)CC(=O)OC)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)CC(=O)OC)C2.

What is the InChIKey of 1-O-methyl 3-O-[2-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] propanedioate?

The InChIKey is IPWVRPHLYCDOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H96O22/c1-10-14-18-22-62(77)50-34-54-42-56-36-51(63(78)23-19-15-11-2)38-58(73(56)95-30-27-92-70(85)47-67(82)89-8)44-60-40-53(65(80)25-21-17-13-4)41-61(75(60)97-32-33-98-76(87)49(5)6)45-59-39-52(64(79)24-20-16-12-3)37-57(74(59)96-31-28-93-71(86)48-68(83)90-9)43-55(35-50)72(54)94-29-26-91-69(84)46-66(81)88-7/h34-41H,5,10-33,42-48H2,1-4,6-9H3.

What are the key properties of 1-O-methyl 3-O-[2-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] propanedioate?

1-O-methyl 3-O-[2-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] propanedioate has a molecular weight of 1361.58 g/mol, XLogP of 12.37, 43 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-methyl 3-O-[2-[[5,11,17,23-tetra(hexanoyl)-26,27-bis[2-(3-methoxy-3-oxopropanoyl)oxyethoxy]-28-[2-(2-methylprop-2-enoyloxy)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]ethyl] propanedioate is sourced from PubChem (CID 165373531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).