ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate

C56H72O12 — CID 101128417

About ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate

ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate (PubChem CID 101128417) has the molecular formula C56H72O12 and a molecular weight of 937.18 g/mol. Its IUPAC name is ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate
• PubChem CID: 101128417
• Molecular Formula: C56H72O12
• Molecular Weight: 937.18 g/mol
• Exact Mass: 936.50
• IUPAC Name: ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate
• SMILES: CCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cccc(c1OCC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cccc(c1OCC(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C56H72O12/c1-15-61-45(57)31-63-51-39-23-35-19-17-21-37(49(35)65-33-47(59)67-55(9,10)11)25-41-29-44(54(6,7)8)30-42(52(41)64-32-46(58)62-16-2)26-38-22-18-20-36(24-40(51)28-43(27-39)53(3,4)5)50(38)66-34-48(60)68-56(12,13)14/h17-22,27-30H,15-16,23-26,31-34H2,1-14H3
• InChIKey: MHXKFKLKHZUNOA-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.18
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate?

The IUPAC name of ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate (CID 101128417) is ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate.

What is the SMILES notation for ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate?

The canonical SMILES for ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate is CCOC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cccc(c1OCC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OCC)Cc1cccc(c1OCC(=O)OC(C)(C)C)C2.

What is the InChIKey of ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate?

The InChIKey is MHXKFKLKHZUNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72O12/c1-15-61-45(57)31-63-51-39-23-35-19-17-21-37(49(35)65-33-47(59)67-55(9,10)11)25-41-29-44(54(6,7)8)30-42(52(41)64-32-46(58)62-16-2)26-38-22-18-20-36(24-40(51)28-43(27-39)53(3,4)5)50(38)66-34-48(60)68-56(12,13)14/h17-22,27-30H,15-16,23-26,31-34H2,1-14H3.

What are the key properties of ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate?

ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate has a molecular weight of 937.18 g/mol, XLogP of 10.28, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[11,23-ditert-butyl-27-(2-ethoxy-2-oxoethoxy)-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate is sourced from PubChem (CID 101128417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).