3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-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]benzonitrile

C60H66N2O4 — CID 15866063

About 3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-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]benzonitrile

3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-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]benzonitrile (PubChem CID 15866063) has the molecular formula C60H66N2O4 and a molecular weight of 879.20 g/mol. Its IUPAC name is 3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-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]benzonitrile.

Molecular Properties

• Compound Name: 3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-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]benzonitrile
• PubChem CID: 15866063
• Molecular Formula: C60H66N2O4
• Molecular Weight: 879.20 g/mol
• Exact Mass: 878.50
• IUPAC Name: 3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-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]benzonitrile
• SMILES: CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1cccc(C#N)c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCc1cccc(C#N)c1)C2
• InChI: InChI=1S/C60H66N2O4/c1-57(2,3)49-25-41-21-45-29-51(59(7,8)9)31-47(55(45)65-35-39-17-13-15-37(19-39)33-61)23-43-27-50(58(4,5)6)28-44(54(43)64)24-48-32-52(60(10,11)12)30-46(22-42(26-49)53(41)63)56(48)66-36-40-18-14-16-38(20-40)34-62/h13-20,25-32,63-64H,21-24,35-36H2,1-12H3
• InChIKey: YCVKCRQOBDOGOR-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.20
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-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]benzonitrile?

The IUPAC name of 3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-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]benzonitrile (CID 15866063) is 3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-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]benzonitrile.

What is the SMILES notation for 3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-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]benzonitrile?

The canonical SMILES for 3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-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]benzonitrile is CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCc1cccc(C#N)c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCc1cccc(C#N)c1)C2.

What is the InChIKey of 3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-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]benzonitrile?

The InChIKey is YCVKCRQOBDOGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66N2O4/c1-57(2,3)49-25-41-21-45-29-51(59(7,8)9)31-47(55(45)65-35-39-17-13-15-37(19-39)33-61)23-43-27-50(58(4,5)6)28-44(54(43)64)24-48-32-52(60(10,11)12)30-46(22-42(26-49)53(41)63)56(48)66-36-40-18-14-16-38(20-40)34-62/h13-20,25-32,63-64H,21-24,35-36H2,1-12H3.

What are the key properties of 3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-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]benzonitrile?

3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-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]benzonitrile has a molecular weight of 879.20 g/mol, XLogP of 13.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-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]benzonitrile is sourced from PubChem (CID 15866063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).