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

C38H45NO11 — CID 163032181

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-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)NCC(O)c2ccc(O)cc2)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc(OC)c1OC
InChIInChI=1S/C38H45NO11/c1-22-9-8-12-26(40)11-7-5-6-10-24-17-29(42)35(36(45)34(24)38(46)50-22)28(25-18-31(47-2)37(49-4)32(19-25)48-3)20-33(44)39-21-30(43)23-13-15-27(41)16-14-23/h6,10,13-19,22,28,30,41-43,45H,5,7-9,11-12,20-21H2,1-4H3,(H,39,44)
InChIKeyPBLYCOBZKZJDLH-UHFFFAOYSA-N
MW691.77 g/mol
LogP5.68
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-hydroxy-2-(4-hydroxyphenyl)ethyl]-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-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 163032181) has the molecular formula C38H45NO11 and a molecular weight of 691.77 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-hydroxy-2-(4-hydroxyphenyl)ethyl]-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-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
PubChem CID163032181
Molecular FormulaC38H45NO11
Molecular Weight691.77 g/mol
Exact Mass691.30
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-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)NCC(O)c2ccc(O)cc2)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc(OC)c1OC
InChIInChI=1S/C38H45NO11/c1-22-9-8-12-26(40)11-7-5-6-10-24-17-29(42)35(36(45)34(24)38(46)50-22)28(25-18-31(47-2)37(49-4)32(19-25)48-3)20-33(44)39-21-30(43)23-13-15-27(41)16-14-23/h6,10,13-19,22,28,30,41-43,45H,5,7-9,11-12,20-21H2,1-4H3,(H,39,44)
InChIKeyPBLYCOBZKZJDLH-UHFFFAOYSA-N
XLogP5.68
TPSA181.08 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.77
LogP ≤ 55.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide with MolForge

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Related Compounds

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
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-[(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-(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
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
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-(furan-2-ylmethylamino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 171140225
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-(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,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 135640565
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-methyl-1,3-thiazol-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 171140190
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-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-(3,4,5-trimethoxyphenyl)propanamide
CID 135640706
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-hydroxy-2-(4-hydroxyphenyl)ethyl]-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-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 163032181) 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-hydroxy-2-(4-hydroxyphenyl)ethyl]-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-hydroxy-2-(4-hydroxyphenyl)ethyl]-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-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)NCC(O)c2ccc(O)cc2)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-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?
The InChIKey is PBLYCOBZKZJDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45NO11/c1-22-9-8-12-26(40)11-7-5-6-10-24-17-29(42)35(36(45)34(24)38(46)50-22)28(25-18-31(47-2)37(49-4)32(19-25)48-3)20-33(44)39-21-30(43)23-13-15-27(41)16-14-23/h6,10,13-19,22,28,30,41-43,45H,5,7-9,11-12,20-21H2,1-4H3,(H,39,44).
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-hydroxy-2-(4-hydroxyphenyl)ethyl]-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-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 691.77 g/mol, XLogP of 5.68, 10 rotatable bonds, 5 hydrogen bond donors, and 11 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-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 163032181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).