N-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide

C22H27NO8 — CID 126636610

IUPACN-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide
SMILESCC(=O)NCCOc1cc(O)c2c(c1)/C=C/CC(O)C(O)C(=O)/C=C\CC(C)OC2=O
InChIInChI=1S/C22H27NO8/c1-13-5-3-7-17(25)21(28)18(26)8-4-6-15-11-16(30-10-9-23-14(2)24)12-19(27)20(15)22(29)31-13/h3-4,6-7,11-13,18,21,26-28H,5,8-10H2,1-2H3,(H,23,24)/b6-4+,7-3-
InChIKeyWURLMKAAXCKFJS-KUSYPTLRSA-N
MW433.46 g/mol
LogP1.11
Rot. Bonds4

About N-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide

N-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide (PubChem CID 126636610) has the molecular formula C22H27NO8 and a molecular weight of 433.46 g/mol. Its IUPAC name is N-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide
PubChem CID126636610
Molecular FormulaC22H27NO8
Molecular Weight433.46 g/mol
Exact Mass433.17
IUPAC NameN-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide
SMILESCC(=O)NCCOc1cc(O)c2c(c1)/C=C/CC(O)C(O)C(=O)/C=C\CC(C)OC2=O
InChIInChI=1S/C22H27NO8/c1-13-5-3-7-17(25)21(28)18(26)8-4-6-15-11-16(30-10-9-23-14(2)24)12-19(27)20(15)22(29)31-13/h3-4,6-7,11-13,18,21,26-28H,5,8-10H2,1-2H3,(H,23,24)/b6-4+,7-3-
InChIKeyWURLMKAAXCKFJS-KUSYPTLRSA-N
XLogP1.11
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide?
The IUPAC name of N-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide (CID 126636610) is N-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide.
What is the SMILES notation for N-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide?
The canonical SMILES for N-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide is CC(=O)NCCOc1cc(O)c2c(c1)/C=C/CC(O)C(O)C(=O)/C=C\CC(C)OC2=O.
What is the InChIKey of N-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide?
The InChIKey is WURLMKAAXCKFJS-KUSYPTLRSA-N. The full InChI is InChI=1S/C22H27NO8/c1-13-5-3-7-17(25)21(28)18(26)8-4-6-15-11-16(30-10-9-23-14(2)24)12-19(27)20(15)22(29)31-13/h3-4,6-7,11-13,18,21,26-28H,5,8-10H2,1-2H3,(H,23,24)/b6-4+,7-3-.
What are the key properties of N-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide?
N-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide has a molecular weight of 433.46 g/mol, XLogP of 1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(6Z,12E)-9,10,18-trihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide is sourced from PubChem (CID 126636610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).