methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-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]oxymethyl]benzoate

C62H72O8 — CID 101246536

About methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-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]oxymethyl]benzoate

methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-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]oxymethyl]benzoate (PubChem CID 101246536) has the molecular formula C62H72O8 and a molecular weight of 945.25 g/mol. Its IUPAC name is methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-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]oxymethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-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]oxymethyl]benzoate
• PubChem CID: 101246536
• Molecular Formula: C62H72O8
• Molecular Weight: 945.25 g/mol
• Exact Mass: 944.52
• IUPAC Name: methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-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]oxymethyl]benzoate
• SMILES: COC(=O)c1ccc(COc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCc2ccc(C(=O)OC)cc2)Cc2cc(C(C)(C)C)cc(c2O)C3)cc1
• InChI: InChI=1S/C62H72O8/c1-59(2,3)49-27-41-23-45-31-51(61(7,8)9)33-47(55(45)69-35-37-15-19-39(20-16-37)57(65)67-13)25-43-29-50(60(4,5)6)30-44(54(43)64)26-48-34-52(62(10,11)12)32-46(24-42(28-49)53(41)63)56(48)70-36-38-17-21-40(22-18-38)58(66)68-14/h15-22,27-34,63-64H,23-26,35-36H2,1-14H3
• InChIKey: FIDZSKJVCULAGH-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.25
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-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]oxymethyl]benzoate?

The IUPAC name of methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-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]oxymethyl]benzoate (CID 101246536) is methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-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]oxymethyl]benzoate.

What is the SMILES notation for methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-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]oxymethyl]benzoate?

The canonical SMILES for methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-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]oxymethyl]benzoate is COC(=O)c1ccc(COc2c3cc(C(C)(C)C)cc2Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCc2ccc(C(=O)OC)cc2)Cc2cc(C(C)(C)C)cc(c2O)C3)cc1.

What is the InChIKey of methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-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]oxymethyl]benzoate?

The InChIKey is FIDZSKJVCULAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H72O8/c1-59(2,3)49-27-41-23-45-31-51(61(7,8)9)33-47(55(45)69-35-37-15-19-39(20-16-37)57(65)67-13)25-43-29-50(60(4,5)6)30-44(54(43)64)26-48-34-52(62(10,11)12)32-46(24-42(28-49)53(41)63)56(48)70-36-38-17-21-40(22-18-38)58(66)68-14/h15-22,27-34,63-64H,23-26,35-36H2,1-14H3.

What are the key properties of methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-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]oxymethyl]benzoate?

methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-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]oxymethyl]benzoate has a molecular weight of 945.25 g/mol, XLogP of 13.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methoxycarbonylphenyl)methoxy]-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]oxymethyl]benzoate is sourced from PubChem (CID 101246536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).