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

C34H44N2O7 — CID 135640780

IUPAC3-[(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
SMILESCOc1ccc(C(CC(=O)NCCN2CCCC2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3)cc1
InChIInChI=1S/C34H44N2O7/c1-23-9-8-12-26(37)11-5-3-4-10-25-21-29(38)32(33(40)31(25)34(41)43-23)28(24-13-15-27(42-2)16-14-24)22-30(39)35-17-20-36-18-6-7-19-36/h4,10,13-16,21,23,28,38,40H,3,5-9,11-12,17-20,22H2,1-2H3,(H,35,39)/b10-4+/t23-,28?/m0/s1
InChIKeyWURHYRMBUAHIOE-GYDWINPNSA-N
MW592.73 g/mol
LogP5.32
Rot. Bonds8

About 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

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 (PubChem CID 135640780) has the molecular formula C34H44N2O7 and a molecular weight of 592.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID135640780
Molecular FormulaC34H44N2O7
Molecular Weight592.73 g/mol
Exact Mass592.31
IUPAC Name3-[(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
SMILESCOc1ccc(C(CC(=O)NCCN2CCCC2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3)cc1
InChIInChI=1S/C34H44N2O7/c1-23-9-8-12-26(37)11-5-3-4-10-25-21-29(38)32(33(40)31(25)34(41)43-23)28(24-13-15-27(42-2)16-14-24)22-30(39)35-17-20-36-18-6-7-19-36/h4,10,13-16,21,23,28,38,40H,3,5-9,11-12,17-20,22H2,1-2H3,(H,35,39)/b10-4+/t23-,28?/m0/s1
InChIKeyWURHYRMBUAHIOE-GYDWINPNSA-N
XLogP5.32
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[(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)-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)-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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 162958590
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
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
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)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 163093730
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-(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(CC(=O)NCCN2CCCC2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3)cc1.
What is the InChIKey of 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?
The InChIKey is WURHYRMBUAHIOE-GYDWINPNSA-N. The full InChI is InChI=1S/C34H44N2O7/c1-23-9-8-12-26(37)11-5-3-4-10-25-21-29(38)32(33(40)31(25)34(41)43-23)28(24-13-15-27(42-2)16-14-24)22-30(39)35-17-20-36-18-6-7-19-36/h4,10,13-16,21,23,28,38,40H,3,5-9,11-12,17-20,22H2,1-2H3,(H,35,39)/b10-4+/t23-,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 592.73 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135640780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).