4-[4-[18-butyl-18-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine

C54H55NO5 — CID 59480295

IUPAC4-[4-[18-butyl-18-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine
SMILESCCCCC1(OCC(C)(C)C)c2ccccc2-c2ccccc2-c2c1c1c(c3cc4c(cc23)OCO4)OC(c2ccccc2)(c2ccc(N3CC(C)OC(C)C3)cc2)C=C1
InChIInChI=1S/C54H55NO5/c1-7-8-27-54(58-33-52(4,5)6)46-21-15-14-19-41(46)40-18-12-13-20-42(40)49-44-29-47-48(57-34-56-47)30-45(44)51-43(50(49)54)26-28-53(60-51,37-16-10-9-11-17-37)38-22-24-39(25-23-38)55-31-35(2)59-36(3)32-55/h9-26,28-30,35-36H,7-8,27,31-34H2,1-6H3
InChIKeyZDDUAIZBYKFMQT-UHFFFAOYSA-N
MW798.04 g/mol
LogP12.68
Rot. Bonds8

About 4-[4-[18-butyl-18-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine

4-[4-[18-butyl-18-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine (PubChem CID 59480295) has the molecular formula C54H55NO5 and a molecular weight of 798.04 g/mol. Its IUPAC name is 4-[4-[18-butyl-18-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-[18-butyl-18-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine
PubChem CID59480295
Molecular FormulaC54H55NO5
Molecular Weight798.04 g/mol
Exact Mass797.41
IUPAC Name4-[4-[18-butyl-18-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine
SMILESCCCCC1(OCC(C)(C)C)c2ccccc2-c2ccccc2-c2c1c1c(c3cc4c(cc23)OCO4)OC(c2ccccc2)(c2ccc(N3CC(C)OC(C)C3)cc2)C=C1
InChIInChI=1S/C54H55NO5/c1-7-8-27-54(58-33-52(4,5)6)46-21-15-14-19-41(46)40-18-12-13-20-42(40)49-44-29-47-48(57-34-56-47)30-45(44)51-43(50(49)54)26-28-53(60-51,37-16-10-9-11-17-37)38-22-24-39(25-23-38)55-31-35(2)59-36(3)32-55/h9-26,28-30,35-36H,7-8,27,31-34H2,1-6H3
InChIKeyZDDUAIZBYKFMQT-UHFFFAOYSA-N
XLogP12.68
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.04
LogP ≤ 512.68
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-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[18-butyl-18-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine?
The IUPAC name of 4-[4-[18-butyl-18-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine (CID 59480295) is 4-[4-[18-butyl-18-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine.
What is the SMILES notation for 4-[4-[18-butyl-18-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine?
The canonical SMILES for 4-[4-[18-butyl-18-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine is CCCCC1(OCC(C)(C)C)c2ccccc2-c2ccccc2-c2c1c1c(c3cc4c(cc23)OCO4)OC(c2ccccc2)(c2ccc(N3CC(C)OC(C)C3)cc2)C=C1.
What is the InChIKey of 4-[4-[18-butyl-18-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine?
The InChIKey is ZDDUAIZBYKFMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H55NO5/c1-7-8-27-54(58-33-52(4,5)6)46-21-15-14-19-41(46)40-18-12-13-20-42(40)49-44-29-47-48(57-34-56-47)30-45(44)51-43(50(49)54)26-28-53(60-51,37-16-10-9-11-17-37)38-22-24-39(25-23-38)55-31-35(2)59-36(3)32-55/h9-26,28-30,35-36H,7-8,27,31-34H2,1-6H3.
What are the key properties of 4-[4-[18-butyl-18-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine?
4-[4-[18-butyl-18-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine has a molecular weight of 798.04 g/mol, XLogP of 12.68, 8 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-(2,2-dimethylpropoxy)-13-phenyl-5,7,12-trioxaheptacyclo[15.13.0.02,10.04,8.011,16.019,24.025,30]triaconta-1(17),2,4(8),9,11(16),14,19,21,23,25,27,29-dodecaen-13-yl]phenyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 59480295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).