4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine

C43H43NO5 — CID 170337920

IUPAC4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine
SMILESCCc1ccc2c(c1)C(C)(C)c1c3c(c4cc(OC)c(N5CCOCC5)cc4c1-2)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C3
InChIInChI=1S/C43H43NO5/c1-7-27-8-17-32-36(24-27)42(2,3)40-33-18-19-43(28-9-13-30(45-4)14-10-28,29-11-15-31(46-5)16-12-29)49-41(33)35-26-38(47-6)37(25-34(35)39(32)40)44-20-22-48-23-21-44/h8-19,24-26H,7,20-23H2,1-6H3
InChIKeyLTKVAVLNIHQDDT-UHFFFAOYSA-N
MW653.82 g/mol
LogP8.92
Rot. Bonds7

About 4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine

4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine (PubChem CID 170337920) has the molecular formula C43H43NO5 and a molecular weight of 653.82 g/mol. Its IUPAC name is 4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine.

Molecular Properties

Compound Name4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine
PubChem CID170337920
Molecular FormulaC43H43NO5
Molecular Weight653.82 g/mol
Exact Mass653.31
IUPAC Name4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine
SMILESCCc1ccc2c(c1)C(C)(C)c1c3c(c4cc(OC)c(N5CCOCC5)cc4c1-2)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C3
InChIInChI=1S/C43H43NO5/c1-7-27-8-17-32-36(24-27)42(2,3)40-33-18-19-43(28-9-13-30(45-4)14-10-28,29-11-15-31(46-5)16-12-29)49-41(33)35-26-38(47-6)37(25-34(35)39(32)40)44-20-22-48-23-21-44/h8-19,24-26H,7,20-23H2,1-6H3
InChIKeyLTKVAVLNIHQDDT-UHFFFAOYSA-N
XLogP8.92
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.82
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine with MolForge

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Related Compounds

4-[18-chloro-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine
CID 168851830
4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine
CID 66935735
4-[4-[10-methoxy-5-(4-methoxyphenyl)-18,21,21-trimethyl-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]morpholine
CID 170015708
4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine
CID 171403321
21-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-11-morpholin-4-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-ol
CID 68870387
4-[4-(10-methoxy-21,21-dimethyl-11-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl)phenyl]morpholine
CID 168851518
[10-methoxy-5,5-bis(4-methoxyphenyl)-11-morpholin-4-yl-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-18-yl]-morpholin-4-ylmethanone
CID 151383829
4-[21-ethyl-5-(4-fluorophenyl)-10,21-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine
CID 68872302
2-[4-[10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-11-piperidin-1-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol
CID 67173072
4-[5-cyclohexa-1,5-dien-1-yl-21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine
CID 170318474
4-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]morpholine
CID 168851743
4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-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 168851819

Frequently Asked Questions

What is the IUPAC name of 4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine?
The IUPAC name of 4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine (CID 170337920) is 4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine.
What is the SMILES notation for 4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine?
The canonical SMILES for 4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine is CCc1ccc2c(c1)C(C)(C)c1c3c(c4cc(OC)c(N5CCOCC5)cc4c1-2)OC(c1ccc(OC)cc1)(c1ccc(OC)cc1)C=C3.
What is the InChIKey of 4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine?
The InChIKey is LTKVAVLNIHQDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43NO5/c1-7-27-8-17-32-36(24-27)42(2,3)40-33-18-19-43(28-9-13-30(45-4)14-10-28,29-11-15-31(46-5)16-12-29)49-41(33)35-26-38(47-6)37(25-34(35)39(32)40)44-20-22-48-23-21-44/h8-19,24-26H,7,20-23H2,1-6H3.
What are the key properties of 4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine?
4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine has a molecular weight of 653.82 g/mol, XLogP of 8.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[18-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-11-yl]morpholine is sourced from PubChem (CID 170337920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).