4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine

C52H57NO4 — CID 143516069

IUPAC4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine
SMILESCCCCC1(C2CCC2C)c2c3c(c4cc5c(cc4c2-c2ccccc2C1(C)C)OC(C)(C)O5)OC(c1ccc(C)cc1)(c1ccc(N2CCOCC2)cc1)C=C3
InChIInChI=1S/C52H57NO4/c1-8-9-25-51(42-23-16-34(42)3)47-39-24-26-52(35-17-14-33(2)15-18-35,36-19-21-37(22-20-36)53-27-29-54-30-28-53)57-48(39)41-32-45-44(55-50(6,7)56-45)31-40(41)46(47)38-12-10-11-13-43(38)49(51,4)5/h10-15,17-22,24,26,31-32,34,42H,8-9,16,23,25,27-30H2,1-7H3
InChIKeyMJLSSUBCDHXXKP-UHFFFAOYSA-N
MW760.03 g/mol
LogP12.27
Rot. Bonds7

About 4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine

4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine (PubChem CID 143516069) has the molecular formula C52H57NO4 and a molecular weight of 760.03 g/mol. Its IUPAC name is 4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine
PubChem CID143516069
Molecular FormulaC52H57NO4
Molecular Weight760.03 g/mol
Exact Mass759.43
IUPAC Name4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine
SMILESCCCCC1(C2CCC2C)c2c3c(c4cc5c(cc4c2-c2ccccc2C1(C)C)OC(C)(C)O5)OC(c1ccc(C)cc1)(c1ccc(N2CCOCC2)cc1)C=C3
InChIInChI=1S/C52H57NO4/c1-8-9-25-51(42-23-16-34(42)3)47-39-24-26-52(35-17-14-33(2)15-18-35,36-19-21-37(22-20-36)53-27-29-54-30-28-53)57-48(39)41-32-45-44(55-50(6,7)56-45)31-40(41)46(47)38-12-10-11-13-43(38)49(51,4)5/h10-15,17-22,24,26,31-32,34,42H,8-9,16,23,25,27-30H2,1-7H3
InChIKeyMJLSSUBCDHXXKP-UHFFFAOYSA-N
XLogP12.27
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.03
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine (CID 143516069) is 4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine is CCCCC1(C2CCC2C)c2c3c(c4cc5c(cc4c2-c2ccccc2C1(C)C)OC(C)(C)O5)OC(c1ccc(C)cc1)(c1ccc(N2CCOCC2)cc1)C=C3.
What is the InChIKey of 4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine?
The InChIKey is MJLSSUBCDHXXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57NO4/c1-8-9-25-51(42-23-16-34(42)3)47-39-24-26-52(35-17-14-33(2)15-18-35,36-19-21-37(22-20-36)53-27-29-54-30-28-53)57-48(39)41-32-45-44(55-50(6,7)56-45)31-40(41)46(47)38-12-10-11-13-43(38)49(51,4)5/h10-15,17-22,24,26,31-32,34,42H,8-9,16,23,25,27-30H2,1-7H3.
What are the key properties of 4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine?
4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine has a molecular weight of 760.03 g/mol, XLogP of 12.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[18-butyl-6,6,19,19-tetramethyl-18-(2-methylcyclobutyl)-13-(4-methylphenyl)-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl]phenyl]morpholine is sourced from PubChem (CID 143516069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).