tert-butyl 2-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate

C64H88O12 — CID 10011342

About tert-butyl 2-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate

tert-butyl 2-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate (PubChem CID 10011342) has the molecular formula C64H88O12 and a molecular weight of 1049.40 g/mol. Its IUPAC name is tert-butyl 2-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate
• PubChem CID: 10011342
• Molecular Formula: C64H88O12
• Molecular Weight: 1049.40 g/mol
• Exact Mass: 1048.63
• IUPAC Name: tert-butyl 2-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate
• SMILES: Cc1c2c(C)c(OCC(=O)OC(C)(C)C)c(C)c1Cc1c(C)c(c(C)c(OCC(=O)OC(C)(C)C)c1C)Cc1c(C)c(c(C)c(OCC(=O)OC(C)(C)C)c1C)Cc1c(C)c(c(C)c(OCC(=O)OC(C)(C)C)c1C)C2
• InChI: InChI=1S/C64H88O12/c1-33-45-25-47-34(2)49(41(9)58(39(47)7)70-30-54(66)74-62(16,17)18)27-51-36(4)52(44(12)60(43(51)11)72-32-56(68)76-64(22,23)24)28-50-35(3)48(40(8)59(42(50)10)71-31-55(67)75-63(19,20)21)26-46(33)38(6)57(37(45)5)69-29-53(65)73-61(13,14)15/h25-32H2,1-24H3
• InChIKey: MFVZNGCRMPCVAT-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.40
LogP ≤ 5	12.95
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-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate?

The IUPAC name of tert-butyl 2-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate (CID 10011342) is tert-butyl 2-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate.

What is the SMILES notation for tert-butyl 2-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate?

The canonical SMILES for tert-butyl 2-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate is Cc1c2c(C)c(OCC(=O)OC(C)(C)C)c(C)c1Cc1c(C)c(c(C)c(OCC(=O)OC(C)(C)C)c1C)Cc1c(C)c(c(C)c(OCC(=O)OC(C)(C)C)c1C)Cc1c(C)c(c(C)c(OCC(=O)OC(C)(C)C)c1C)C2.

What is the InChIKey of tert-butyl 2-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate?

The InChIKey is MFVZNGCRMPCVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H88O12/c1-33-45-25-47-34(2)49(41(9)58(39(47)7)70-30-54(66)74-62(16,17)18)27-51-36(4)52(44(12)60(43(51)11)72-32-56(68)76-64(22,23)24)28-50-35(3)48(40(8)59(42(50)10)71-31-55(67)75-63(19,20)21)26-46(33)38(6)57(37(45)5)69-29-53(65)73-61(13,14)15/h25-32H2,1-24H3.

What are the key properties of tert-butyl 2-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate?

tert-butyl 2-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate has a molecular weight of 1049.40 g/mol, XLogP of 12.95, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4,6,10,12,16,18,22,24,25,26,27,28-dodecamethyl-11,17,23-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate is sourced from PubChem (CID 10011342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).