21-ethyl-3-(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-21-ol

C29H24O3 — CID 154220179

IUPAC21-ethyl-3-(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-21-ol
SMILESCCC1(O)c2ccccc2-c2c1c1c(c3ccccc23)OCC=C1c1ccc(OC)cc1
InChIInChI=1S/C29H24O3/c1-3-29(30)24-11-7-6-10-23(24)25-21-8-4-5-9-22(21)28-26(27(25)29)20(16-17-32-28)18-12-14-19(31-2)15-13-18/h4-16,30H,3,17H2,1-2H3
InChIKeyGAPAKHLXBCQQDH-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.30
Rot. Bonds3

About 21-ethyl-3-(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-21-ol

21-ethyl-3-(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-21-ol (PubChem CID 154220179) has the molecular formula C29H24O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 21-ethyl-3-(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-21-ol.

Molecular Properties

Compound Name21-ethyl-3-(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-21-ol
PubChem CID154220179
Molecular FormulaC29H24O3
Molecular Weight420.51 g/mol
Exact Mass420.17
IUPAC Name21-ethyl-3-(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-21-ol
SMILESCCC1(O)c2ccccc2-c2c1c1c(c3ccccc23)OCC=C1c1ccc(OC)cc1
InChIInChI=1S/C29H24O3/c1-3-29(30)24-11-7-6-10-23(24)25-21-8-4-5-9-22(21)28-26(27(25)29)20(16-17-32-28)18-12-14-19(31-2)15-13-18/h4-16,30H,3,17H2,1-2H3
InChIKeyGAPAKHLXBCQQDH-UHFFFAOYSA-N
XLogP6.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 21-ethyl-3-(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-21-ol with MolForge

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

Launch Full Analysis

Related Compounds

21-benzyl-11-methoxy-3,4-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-21-ol
CID 67957417
7-ethyl-3-methoxybenzo[c]fluorene-5,7-diol
CID 68850071
[4-(4-methoxyphenyl)-5-phenylsulfanyl-2H-benzo[h]chromen-6-yl] acetate
CID 70119260
21-ethyl-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-ol
CID 21014762
1-(3-methoxyphenyl)-3H-benzo[f]chromene
CID 155141802
9-(9,9-diethylfluoren-2-yl)-10-(4-methoxyphenyl)anthracene
CID 20822293
21,21-diethyl-5-(4-methoxyphenyl)-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-nonaene
CID 169306994
9-[7-(9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]-10-[10-(4-methoxyphenyl)anthracen-9-yl]anthracene
CID 20822214
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
5-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 169306975
2-[21,21-diethyl-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]-4,6-diphenylpyrimidine
CID 169291009
4-(3-methoxy-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-11-yl)morpholine
CID 154276619

Frequently Asked Questions

What is the IUPAC name of 21-ethyl-3-(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-21-ol?
The IUPAC name of 21-ethyl-3-(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-21-ol (CID 154220179) is 21-ethyl-3-(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-21-ol.
What is the SMILES notation for 21-ethyl-3-(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-21-ol?
The canonical SMILES for 21-ethyl-3-(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-21-ol is CCC1(O)c2ccccc2-c2c1c1c(c3ccccc23)OCC=C1c1ccc(OC)cc1.
What is the InChIKey of 21-ethyl-3-(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-21-ol?
The InChIKey is GAPAKHLXBCQQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O3/c1-3-29(30)24-11-7-6-10-23(24)25-21-8-4-5-9-22(21)28-26(27(25)29)20(16-17-32-28)18-12-14-19(31-2)15-13-18/h4-16,30H,3,17H2,1-2H3.
What are the key properties of 21-ethyl-3-(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-21-ol?
21-ethyl-3-(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-21-ol has a molecular weight of 420.51 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21-ethyl-3-(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-21-ol is sourced from PubChem (CID 154220179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).