tert-butyl 2-[[5,17-ditert-butyl-11,23-di(cyclohepta-2,4,6-trien-1-yl)-26,27,28-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate

C74H92O12 — CID 11804379

About tert-butyl 2-[[5,17-ditert-butyl-11,23-di(cyclohepta-2,4,6-trien-1-yl)-26,27,28-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate

tert-butyl 2-[[5,17-ditert-butyl-11,23-di(cyclohepta-2,4,6-trien-1-yl)-26,27,28-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate (PubChem CID 11804379) has the molecular formula C74H92O12 and a molecular weight of 1173.54 g/mol. Its IUPAC name is tert-butyl 2-[[5,17-ditert-butyl-11,23-di(cyclohepta-2,4,6-trien-1-yl)-26,27,28-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[5,17-ditert-butyl-11,23-di(cyclohepta-2,4,6-trien-1-yl)-26,27,28-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate
• PubChem CID: 11804379
• Molecular Formula: C74H92O12
• Molecular Weight: 1173.54 g/mol
• Exact Mass: 1172.66
• IUPAC Name: tert-butyl 2-[[5,17-ditert-butyl-11,23-di(cyclohepta-2,4,6-trien-1-yl)-26,27,28-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate
• SMILES: CC(C)(C)OC(=O)COc1c2cc(C3C=CC=CC=C3)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)Cc1cc(C3C=CC=CC=C3)cc(c1OCC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C74H92O12/c1-69(2,3)59-39-55-35-51-31-49(47-27-23-19-20-24-28-47)33-53(65(51)79-43-61(75)83-71(7,8)9)37-57-41-60(70(4,5)6)42-58(68(57)82-46-64(78)86-74(16,17)18)38-54-34-50(48-29-25-21-22-26-30-48)32-52(66(54)80-44-62(76)84-72(10,11)12)36-56(40-59)67(55)81-45-63(77)85-73(13,14)15/h19-34,39-42,47-48H,35-38,43-46H2,1-18H3
• InChIKey: MIJOFDALPNIFRV-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.54
LogP ≤ 5	15.37
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 tert-butyl 2-[[5,17-ditert-butyl-11,23-di(cyclohepta-2,4,6-trien-1-yl)-26,27,28-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate?

The IUPAC name of tert-butyl 2-[[5,17-ditert-butyl-11,23-di(cyclohepta-2,4,6-trien-1-yl)-26,27,28-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate (CID 11804379) is tert-butyl 2-[[5,17-ditert-butyl-11,23-di(cyclohepta-2,4,6-trien-1-yl)-26,27,28-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate.

What is the SMILES notation for tert-butyl 2-[[5,17-ditert-butyl-11,23-di(cyclohepta-2,4,6-trien-1-yl)-26,27,28-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate?

The canonical SMILES for tert-butyl 2-[[5,17-ditert-butyl-11,23-di(cyclohepta-2,4,6-trien-1-yl)-26,27,28-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate is CC(C)(C)OC(=O)COc1c2cc(C3C=CC=CC=C3)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)Cc1cc(C3C=CC=CC=C3)cc(c1OCC(=O)OC(C)(C)C)Cc1cc(C(C)(C)C)cc(c1OCC(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 2-[[5,17-ditert-butyl-11,23-di(cyclohepta-2,4,6-trien-1-yl)-26,27,28-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate?

The InChIKey is MIJOFDALPNIFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H92O12/c1-69(2,3)59-39-55-35-51-31-49(47-27-23-19-20-24-28-47)33-53(65(51)79-43-61(75)83-71(7,8)9)37-57-41-60(70(4,5)6)42-58(68(57)82-46-64(78)86-74(16,17)18)38-54-34-50(48-29-25-21-22-26-30-48)32-52(66(54)80-44-62(76)84-72(10,11)12)36-56(40-59)67(55)81-45-63(77)85-73(13,14)15/h19-34,39-42,47-48H,35-38,43-46H2,1-18H3.

What are the key properties of tert-butyl 2-[[5,17-ditert-butyl-11,23-di(cyclohepta-2,4,6-trien-1-yl)-26,27,28-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate?

tert-butyl 2-[[5,17-ditert-butyl-11,23-di(cyclohepta-2,4,6-trien-1-yl)-26,27,28-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate has a molecular weight of 1173.54 g/mol, XLogP of 15.37, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[5,17-ditert-butyl-11,23-di(cyclohepta-2,4,6-trien-1-yl)-26,27,28-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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]acetate is sourced from PubChem (CID 11804379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).