3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide

C40H46N2O9 — CID 163061948

IUPAC3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)NCCn2ccc3ccccc32)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc(OC)c1OC
InChIInChI=1S/C40H46N2O9/c1-25-11-10-15-29(43)14-7-5-6-13-27-21-32(44)37(38(46)36(27)40(47)51-25)30(28-22-33(48-2)39(50-4)34(23-28)49-3)24-35(45)41-18-20-42-19-17-26-12-8-9-16-31(26)42/h6,8-9,12-13,16-17,19,21-23,25,30,44,46H,5,7,10-11,14-15,18,20,24H2,1-4H3,(H,41,45)
InChIKeyQBBNNOAYAOKFKD-UHFFFAOYSA-N
MW698.81 g/mol
LogP6.90
Rot. Bonds10

About 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide

3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 163061948) has the molecular formula C40H46N2O9 and a molecular weight of 698.81 g/mol. Its IUPAC name is 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID163061948
Molecular FormulaC40H46N2O9
Molecular Weight698.81 g/mol
Exact Mass698.32
IUPAC Name3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)NCCn2ccc3ccccc32)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc(OC)c1OC
InChIInChI=1S/C40H46N2O9/c1-25-11-10-15-29(43)14-7-5-6-13-27-21-32(44)37(38(46)36(27)40(47)51-25)30(28-22-33(48-2)39(50-4)34(23-28)49-3)24-35(45)41-18-20-42-19-17-26-12-8-9-16-31(26)42/h6,8-9,12-13,16-17,19,21-23,25,30,44,46H,5,7,10-11,14-15,18,20,24H2,1-4H3,(H,41,45)
InChIKeyQBBNNOAYAOKFKD-UHFFFAOYSA-N
XLogP6.90
TPSA145.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide with MolForge

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Related Compounds

3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-morpholin-4-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 163069659
3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-sulfamoylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 163035309
3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 163093730
3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(2-pyrrolidin-1-ylethyl)propanamide
CID 135640780
3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(1S)-1-phenylethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 135640435
3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 135640531
3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 163032181
3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 171140095
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 163093733
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 171140216
3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 171140129
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 171140222

Frequently Asked Questions

What is the IUPAC name of 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The IUPAC name of 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide (CID 163061948) is 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide.
What is the SMILES notation for 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The canonical SMILES for 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)NCCn2ccc3ccccc32)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc(OC)c1OC.
What is the InChIKey of 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is QBBNNOAYAOKFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O9/c1-25-11-10-15-29(43)14-7-5-6-13-27-21-32(44)37(38(46)36(27)40(47)51-25)30(28-22-33(48-2)39(50-4)34(23-28)49-3)24-35(45)41-18-20-42-19-17-26-12-8-9-16-31(26)42/h6,8-9,12-13,16-17,19,21-23,25,30,44,46H,5,7,10-11,14-15,18,20,24H2,1-4H3,(H,41,45).
What are the key properties of 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide?
3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 698.81 g/mol, XLogP of 6.90, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-(2-indol-1-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 163061948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).