3-[25,26,27,28-tetrahexoxy-17-[3-(1-hydroxyprop-2-enoxy)propyl]-11-[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-5-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]propyl 3-oxobutanoate

C78H110O14 — CID 167697923

About 3-[25,26,27,28-tetrahexoxy-17-[3-(1-hydroxyprop-2-enoxy)propyl]-11-[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-5-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]propyl 3-oxobutanoate

3-[25,26,27,28-tetrahexoxy-17-[3-(1-hydroxyprop-2-enoxy)propyl]-11-[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-5-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]propyl 3-oxobutanoate (PubChem CID 167697923) has the molecular formula C78H110O14 and a molecular weight of 1271.72 g/mol. Its IUPAC name is 3-[25,26,27,28-tetrahexoxy-17-[3-(1-hydroxyprop-2-enoxy)propyl]-11-[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-5-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]propyl 3-oxobutanoate.

Molecular Properties

• Compound Name: 3-[25,26,27,28-tetrahexoxy-17-[3-(1-hydroxyprop-2-enoxy)propyl]-11-[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-5-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]propyl 3-oxobutanoate
• PubChem CID: 167697923
• Molecular Formula: C78H110O14
• Molecular Weight: 1271.72 g/mol
• Exact Mass: 1270.79
• IUPAC Name: 3-[25,26,27,28-tetrahexoxy-17-[3-(1-hydroxyprop-2-enoxy)propyl]-11-[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-5-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]propyl 3-oxobutanoate
• SMILES: C=CC(=O)OCCCc1cc2c(OCCCCCC)c(c1)Cc1cc(CCCOC(O)C=C)cc(c1OCCCCCC)Cc1cc(CCCOC(=O)CC(C)=O)cc(c1OCCCCCC)Cc1cc(CCCOC(=O)CC(C)=O)cc(c1OCCCCCC)C2
• InChI: InChI=1S/C78H110O14/c1-9-15-19-23-35-89-75-63-45-59(31-27-39-85-71(81)13-5)47-65(75)54-67-49-61(33-29-41-87-73(83)43-57(7)79)51-69(77(67)91-37-25-21-17-11-3)56-70-52-62(34-30-42-88-74(84)44-58(8)80)50-68(78(70)92-38-26-22-18-12-4)55-66-48-60(32-28-40-86-72(82)14-6)46-64(53-63)76(66)90-36-24-20-16-10-2/h13-14,45-52,71,81H,5-6,9-12,15-44,53-56H2,1-4,7-8H3
• InChIKey: KDGCJNDJYUQSPD-UHFFFAOYSA-N
• XLogP: 16.22
• TPSA: 179.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 47
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.72
LogP ≤ 5	16.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[25,26,27,28-tetrahexoxy-17-[3-(1-hydroxyprop-2-enoxy)propyl]-11-[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-5-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]propyl 3-oxobutanoate?

The IUPAC name of 3-[25,26,27,28-tetrahexoxy-17-[3-(1-hydroxyprop-2-enoxy)propyl]-11-[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-5-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]propyl 3-oxobutanoate (CID 167697923) is 3-[25,26,27,28-tetrahexoxy-17-[3-(1-hydroxyprop-2-enoxy)propyl]-11-[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-5-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]propyl 3-oxobutanoate.

What is the SMILES notation for 3-[25,26,27,28-tetrahexoxy-17-[3-(1-hydroxyprop-2-enoxy)propyl]-11-[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-5-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]propyl 3-oxobutanoate?

The canonical SMILES for 3-[25,26,27,28-tetrahexoxy-17-[3-(1-hydroxyprop-2-enoxy)propyl]-11-[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-5-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]propyl 3-oxobutanoate is C=CC(=O)OCCCc1cc2c(OCCCCCC)c(c1)Cc1cc(CCCOC(O)C=C)cc(c1OCCCCCC)Cc1cc(CCCOC(=O)CC(C)=O)cc(c1OCCCCCC)Cc1cc(CCCOC(=O)CC(C)=O)cc(c1OCCCCCC)C2.

What is the InChIKey of 3-[25,26,27,28-tetrahexoxy-17-[3-(1-hydroxyprop-2-enoxy)propyl]-11-[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-5-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]propyl 3-oxobutanoate?

The InChIKey is KDGCJNDJYUQSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H110O14/c1-9-15-19-23-35-89-75-63-45-59(31-27-39-85-71(81)13-5)47-65(75)54-67-49-61(33-29-41-87-73(83)43-57(7)79)51-69(77(67)91-37-25-21-17-11-3)56-70-52-62(34-30-42-88-74(84)44-58(8)80)50-68(78(70)92-38-26-22-18-12-4)55-66-48-60(32-28-40-86-72(82)14-6)46-64(53-63)76(66)90-36-24-20-16-10-2/h13-14,45-52,71,81H,5-6,9-12,15-44,53-56H2,1-4,7-8H3.

What are the key properties of 3-[25,26,27,28-tetrahexoxy-17-[3-(1-hydroxyprop-2-enoxy)propyl]-11-[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-5-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]propyl 3-oxobutanoate?

3-[25,26,27,28-tetrahexoxy-17-[3-(1-hydroxyprop-2-enoxy)propyl]-11-[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-5-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]propyl 3-oxobutanoate has a molecular weight of 1271.72 g/mol, XLogP of 16.22, 47 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[25,26,27,28-tetrahexoxy-17-[3-(1-hydroxyprop-2-enoxy)propyl]-11-[3-(3-oxobutanoyloxy)propyl]-23-(3-prop-2-enoyloxypropyl)-5-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]propyl 3-oxobutanoate is sourced from PubChem (CID 167697923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).