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

C38H40N2O7S — CID 135640113

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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]propanamide
SMILESCOc1ccc(C(CC(=O)NCc2cccc(-c3nccs3)c2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3)cc1
InChIInChI=1S/C38H40N2O7S/c1-24-8-6-13-29(41)12-5-3-4-10-27-21-32(42)35(36(44)34(27)38(45)47-24)31(26-14-16-30(46-2)17-15-26)22-33(43)40-23-25-9-7-11-28(20-25)37-39-18-19-48-37/h4,7,9-11,14-21,24,31,42,44H,3,5-6,8,12-13,22-23H2,1-2H3,(H,40,43)/b10-4+/t24-,31?/m0/s1
InChIKeyBAAAKWJIGOMQRQ-IHEZVNAHSA-N
MW668.81 g/mol
LogP7.55
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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]propanamide (PubChem CID 135640113) has the molecular formula C38H40N2O7S and a molecular weight of 668.81 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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]propanamide
PubChem CID135640113
Molecular FormulaC38H40N2O7S
Molecular Weight668.81 g/mol
Exact Mass668.26
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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]propanamide
SMILESCOc1ccc(C(CC(=O)NCc2cccc(-c3nccs3)c2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3)cc1
InChIInChI=1S/C38H40N2O7S/c1-24-8-6-13-29(41)12-5-3-4-10-27-21-32(42)35(36(44)34(27)38(45)47-24)31(26-14-16-30(46-2)17-15-26)22-33(43)40-23-25-9-7-11-28(20-25)37-39-18-19-48-37/h4,7,9-11,14-21,24,31,42,44H,3,5-6,8,12-13,22-23H2,1-2H3,(H,40,43)/b10-4+/t24-,31?/m0/s1
InChIKeyBAAAKWJIGOMQRQ-IHEZVNAHSA-N
XLogP7.55
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.81
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]propanamide with MolForge

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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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]propanamide (CID 135640113) 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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]propanamide is COc1ccc(C(CC(=O)NCc2cccc(-c3nccs3)c2)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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]propanamide?
The InChIKey is BAAAKWJIGOMQRQ-IHEZVNAHSA-N. The full InChI is InChI=1S/C38H40N2O7S/c1-24-8-6-13-29(41)12-5-3-4-10-27-21-32(42)35(36(44)34(27)38(45)47-24)31(26-14-16-30(46-2)17-15-26)22-33(43)40-23-25-9-7-11-28(20-25)37-39-18-19-48-37/h4,7,9-11,14-21,24,31,42,44H,3,5-6,8,12-13,22-23H2,1-2H3,(H,40,43)/b10-4+/t24-,31?/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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]propanamide has a molecular weight of 668.81 g/mol, XLogP of 7.55, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[3-(1,3-thiazol-2-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 135640113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).