4-[4-[18-butyl-18-methoxy-6,6,19,19-tetramethyl-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

C48H51NO5 — CID 59480257

IUPAC4-[4-[18-butyl-18-methoxy-6,6,19,19-tetramethyl-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(OC)c2c3c(c4cc5c(cc4c2-c2ccccc2C1(C)C)OC(C)(C)O5)OC(c1ccc(C)cc1)(c1ccc(N2CCOCC2)cc1)C=C3
InChIInChI=1S/C48H51NO5/c1-8-9-23-48(50-7)43-36-22-24-47(32-16-14-31(2)15-17-32,33-18-20-34(21-19-33)49-25-27-51-28-26-49)54-44(36)38-30-41-40(52-46(5,6)53-41)29-37(38)42(43)35-12-10-11-13-39(35)45(48,3)4/h10-22,24,29-30H,8-9,23,25-28H2,1-7H3
InChIKeyWXCFWXFKYDVQRK-UHFFFAOYSA-N
MW721.94 g/mol
LogP10.83
Rot. Bonds7

About 4-[4-[18-butyl-18-methoxy-6,6,19,19-tetramethyl-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-18-methoxy-6,6,19,19-tetramethyl-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 59480257) has the molecular formula C48H51NO5 and a molecular weight of 721.94 g/mol. Its IUPAC name is 4-[4-[18-butyl-18-methoxy-6,6,19,19-tetramethyl-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-18-methoxy-6,6,19,19-tetramethyl-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 CID59480257
Molecular FormulaC48H51NO5
Molecular Weight721.94 g/mol
Exact Mass721.38
IUPAC Name4-[4-[18-butyl-18-methoxy-6,6,19,19-tetramethyl-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(OC)c2c3c(c4cc5c(cc4c2-c2ccccc2C1(C)C)OC(C)(C)O5)OC(c1ccc(C)cc1)(c1ccc(N2CCOCC2)cc1)C=C3
InChIInChI=1S/C48H51NO5/c1-8-9-23-48(50-7)43-36-22-24-47(32-16-14-31(2)15-17-32,33-18-20-34(21-19-33)49-25-27-51-28-26-49)54-44(36)38-30-41-40(52-46(5,6)53-41)29-37(38)42(43)35-12-10-11-13-39(35)45(48,3)4/h10-22,24,29-30H,8-9,23,25-28H2,1-7H3
InChIKeyWXCFWXFKYDVQRK-UHFFFAOYSA-N
XLogP10.83
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.94
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[18-butyl-18-methoxy-6,6,19,19-tetramethyl-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-18-methoxy-6,6,19,19-tetramethyl-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-18-methoxy-6,6,19,19-tetramethyl-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 59480257) is 4-[4-[18-butyl-18-methoxy-6,6,19,19-tetramethyl-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-18-methoxy-6,6,19,19-tetramethyl-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-18-methoxy-6,6,19,19-tetramethyl-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(OC)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-18-methoxy-6,6,19,19-tetramethyl-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 WXCFWXFKYDVQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51NO5/c1-8-9-23-48(50-7)43-36-22-24-47(32-16-14-31(2)15-17-32,33-18-20-34(21-19-33)49-25-27-51-28-26-49)54-44(36)38-30-41-40(52-46(5,6)53-41)29-37(38)42(43)35-12-10-11-13-39(35)45(48,3)4/h10-22,24,29-30H,8-9,23,25-28H2,1-7H3.
What are the key properties of 4-[4-[18-butyl-18-methoxy-6,6,19,19-tetramethyl-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-18-methoxy-6,6,19,19-tetramethyl-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 721.94 g/mol, XLogP of 10.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[18-butyl-18-methoxy-6,6,19,19-tetramethyl-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 59480257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).