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

C36H41NO8 — CID 171140155

IUPAC3-[(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
SMILESCOc1ccc(C(CC(=O)NCCc2ccc(O)cc2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1
InChIInChI=1S/C36H41NO8/c1-23-7-6-10-27(38)9-5-3-4-8-26-21-31(40)34(35(42)33(26)36(43)45-23)30(25-13-17-29(44-2)18-14-25)22-32(41)37-20-19-24-11-15-28(39)16-12-24/h4,8,11-18,21,23,30,39-40,42H,3,5-7,9-10,19-20,22H2,1-2H3,(H,37,41)/t23-,30?/m0/s1
InChIKeyVUISLYBWIWYNBW-IHOKFDBFSA-N
MW615.72 g/mol
LogP6.17
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]-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)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]-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 171140155) has the molecular formula C36H41NO8 and a molecular weight of 615.72 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]-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)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]-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)propanamide
PubChem CID171140155
Molecular FormulaC36H41NO8
Molecular Weight615.72 g/mol
Exact Mass615.28
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]-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(C(CC(=O)NCCc2ccc(O)cc2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc1
InChIInChI=1S/C36H41NO8/c1-23-7-6-10-27(38)9-5-3-4-8-26-21-31(40)34(35(42)33(26)36(43)45-23)30(25-13-17-29(44-2)18-14-25)22-32(41)37-20-19-24-11-15-28(39)16-12-24/h4,8,11-18,21,23,30,39-40,42H,3,5-7,9-10,19-20,22H2,1-2H3,(H,37,41)/t23-,30?/m0/s1
InChIKeyVUISLYBWIWYNBW-IHOKFDBFSA-N
XLogP6.17
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.72
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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]-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)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-[(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
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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 162958590
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-(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
4-[[2-[[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)propanoyl]amino]acetyl]amino]benzamide
CID 171141125
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-[(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-(5-methoxy-1H-indol-3-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 171140130
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)-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
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
N-[(1R)-2-amino-1-(4-hydroxyphenyl)-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 171140104

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]-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)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]-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)propanamide (CID 171140155) 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]-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)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]-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)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]-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(C(CC(=O)NCCc2ccc(O)cc2)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]-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is VUISLYBWIWYNBW-IHOKFDBFSA-N. The full InChI is InChI=1S/C36H41NO8/c1-23-7-6-10-27(38)9-5-3-4-8-26-21-31(40)34(35(42)33(26)36(43)45-23)30(25-13-17-29(44-2)18-14-25)22-32(41)37-20-19-24-11-15-28(39)16-12-24/h4,8,11-18,21,23,30,39-40,42H,3,5-7,9-10,19-20,22H2,1-2H3,(H,37,41)/t23-,30?/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]-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)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]-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 615.72 g/mol, XLogP of 6.17, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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]-N-[2-(4-hydroxyphenyl)ethyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 171140155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).