N-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide

C22H27NO6 — CID 58750083

IUPACN-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CCOc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C\CCOC2=O
InChIInChI=1S/C22H27NO6/c1-16(24)23(2)11-13-28-19-14-17-8-4-3-5-9-18(25)10-6-7-12-29-22(27)21(17)20(26)15-19/h4,6,8,10,14-15,26H,3,5,7,9,11-13H2,1-2H3/b8-4+,10-6-
InChIKeyMZGFLFXMKDPHGO-IXVUFTLGSA-N
MW401.46 g/mol
LogP3.12
Rot. Bonds4

About N-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide

N-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide (PubChem CID 58750083) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide
PubChem CID58750083
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC NameN-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide
SMILESCC(=O)N(C)CCOc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C\CCOC2=O
InChIInChI=1S/C22H27NO6/c1-16(24)23(2)11-13-28-19-14-17-8-4-3-5-9-18(25)10-6-7-12-29-22(27)21(17)20(26)15-19/h4,6,8,10,14-15,26H,3,5,7,9,11-13H2,1-2H3/b8-4+,10-6-
InChIKeyMZGFLFXMKDPHGO-IXVUFTLGSA-N
XLogP3.12
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide with MolForge

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Related Compounds

N-[2-[(18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaen-16-yl)oxy]ethyl]acetamide
CID 91125834
(4S,5R,6Z,12E)-18-hydroxy-4,5-dimethyl-16-[2-(2-oxopyrrolidin-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;dihydrate
CID 159881050
(6E,9S,12E)-9,18-dihydroxy-16-methoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CID 58750245
18-hydroxy-5-methyl-16-[2-(triazol-1-yl)ethoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),5,12,15,17-pentaene-2,8-dione
CID 91446061
(9Z)-16-hydroxy-18-methoxy-13-oxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione;dihydrate
CID 158666647
18-hydroxy-4-methyl-16-phenacyloxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 4678522
(4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46888689
(6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750053
16-[(4-ethenylphenyl)methoxy]-18-hydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3800132
[(4R)-18-hydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl] hydrogen sulfate
CID 162920719
18-hydroxy-4-methyl-16-[(2-methylnaphthalen-1-yl)methoxy]-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 3799691
16-hydroxy-18-methoxy-2,13-dioxabicyclo[13.4.0]nonadeca-1(19),7,15,17-tetraen-14-one
CID 68870378

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide?
The IUPAC name of N-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide (CID 58750083) is N-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide.
What is the SMILES notation for N-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide?
The canonical SMILES for N-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide is CC(=O)N(C)CCOc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C\CCOC2=O.
What is the InChIKey of N-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide?
The InChIKey is MZGFLFXMKDPHGO-IXVUFTLGSA-N. The full InChI is InChI=1S/C22H27NO6/c1-16(24)23(2)11-13-28-19-14-17-8-4-3-5-9-18(25)10-6-7-12-29-22(27)21(17)20(26)15-19/h4,6,8,10,14-15,26H,3,5,7,9,11-13H2,1-2H3/b8-4+,10-6-.
What are the key properties of N-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide?
N-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide has a molecular weight of 401.46 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(6Z,12E)-18-hydroxy-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]-N-methylacetamide is sourced from PubChem (CID 58750083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).