4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine

C47H51NO7 — CID 170010609

IUPAC4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
SMILESCCOCCC1(CCOCC)c2cc(OC)ccc2-c2c1c1c(c3cc(OC)ccc23)OC(c2ccc(OC)cc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C47H51NO7/c1-6-52-26-22-46(23-27-53-7-2)42-31-37(51-5)17-19-39(42)43-38-18-16-36(50-4)30-41(38)45-40(44(43)46)20-21-47(55-45,33-10-14-35(49-3)15-11-33)32-8-12-34(13-9-32)48-24-28-54-29-25-48/h8-21,30-31H,6-7,22-29H2,1-5H3
InChIKeyCETRMMMKTUURLI-UHFFFAOYSA-N
MW741.92 g/mol
LogP9.17
Rot. Bonds14

About 4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine

4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine (PubChem CID 170010609) has the molecular formula C47H51NO7 and a molecular weight of 741.92 g/mol. Its IUPAC name is 4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
PubChem CID170010609
Molecular FormulaC47H51NO7
Molecular Weight741.92 g/mol
Exact Mass741.37
IUPAC Name4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
SMILESCCOCCC1(CCOCC)c2cc(OC)ccc2-c2c1c1c(c3cc(OC)ccc23)OC(c2ccc(OC)cc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C47H51NO7/c1-6-52-26-22-46(23-27-53-7-2)42-31-37(51-5)17-19-39(42)43-38-18-16-36(50-4)30-41(38)45-40(44(43)46)20-21-47(55-45,33-10-14-35(49-3)15-11-33)32-8-12-34(13-9-32)48-24-28-54-29-25-48/h8-21,30-31H,6-7,22-29H2,1-5H3
InChIKeyCETRMMMKTUURLI-UHFFFAOYSA-N
XLogP9.17
TPSA67.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.92
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?
The IUPAC name of 4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine (CID 170010609) is 4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?
The canonical SMILES for 4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine is CCOCCC1(CCOCC)c2cc(OC)ccc2-c2c1c1c(c3cc(OC)ccc23)OC(c2ccc(OC)cc2)(c2ccc(N3CCOCC3)cc2)C=C1.
What is the InChIKey of 4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?
The InChIKey is CETRMMMKTUURLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51NO7/c1-6-52-26-22-46(23-27-53-7-2)42-31-37(51-5)17-19-39(42)43-38-18-16-36(50-4)30-41(38)45-40(44(43)46)20-21-47(55-45,33-10-14-35(49-3)15-11-33)32-8-12-34(13-9-32)48-24-28-54-29-25-48/h8-21,30-31H,6-7,22-29H2,1-5H3.
What are the key properties of 4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?
4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine has a molecular weight of 741.92 g/mol, XLogP of 9.17, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[21,21-bis(2-ethoxyethyl)-10,18-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine is sourced from PubChem (CID 170010609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).