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

C34H44N2O8 — CID 171140129

IUPAC3-[(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
SMILESCOc1ccc(C(CC(=O)NCCN2CCOCC2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1
InChIInChI=1S/C34H44N2O8/c1-23-7-6-10-26(37)9-5-3-4-8-25-21-29(38)32(33(40)31(25)34(41)44-23)28(24-11-13-27(42-2)14-12-24)22-30(39)35-15-16-36-17-19-43-20-18-36/h4,8,11-14,21,23,28,38,40H,3,5-7,9-10,15-20,22H2,1-2H3,(H,35,39)/t23-,28?/m0/s1
InChIKeyJPOJRWFIXXNEBL-UHFKCPIBSA-N
MW608.73 g/mol
LogP4.56
Rot. Bonds8

About 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

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 (PubChem CID 171140129) has the molecular formula C34H44N2O8 and a molecular weight of 608.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID171140129
Molecular FormulaC34H44N2O8
Molecular Weight608.73 g/mol
Exact Mass608.31
IUPAC Name3-[(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
SMILESCOc1ccc(C(CC(=O)NCCN2CCOCC2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1
InChIInChI=1S/C34H44N2O8/c1-23-7-6-10-26(37)9-5-3-4-8-25-21-29(38)32(33(40)31(25)34(41)44-23)28(24-11-13-27(42-2)14-12-24)22-30(39)35-15-16-36-17-19-43-20-18-36/h4,8,11-14,21,23,28,38,40H,3,5-7,9-10,15-20,22H2,1-2H3,(H,35,39)/t23-,28?/m0/s1
InChIKeyJPOJRWFIXXNEBL-UHFKCPIBSA-N
XLogP4.56
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.73
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-(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-[(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-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 171140155
3-(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-(pyridin-4-ylmethyl)propanamide
CID 163063926
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-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 171141133
N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(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)propanamide
CID 162950232
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
3-(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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide
CID 163100030
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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]propanamide
CID 135640113
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-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 163032181
3-(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-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]propanamide
CID 163019489

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(CC(=O)NCCN2CCOCC2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1.
What is the InChIKey of 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?
The InChIKey is JPOJRWFIXXNEBL-UHFKCPIBSA-N. The full InChI is InChI=1S/C34H44N2O8/c1-23-7-6-10-26(37)9-5-3-4-8-25-21-29(38)32(33(40)31(25)34(41)44-23)28(24-11-13-27(42-2)14-12-24)22-30(39)35-15-16-36-17-19-43-20-18-36/h4,8,11-14,21,23,28,38,40H,3,5-7,9-10,15-20,22H2,1-2H3,(H,35,39)/t23-,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 608.73 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171140129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).