N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide

C25H34N2O7 — CID 143015459

IUPACN-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide
SMILESCCN(/C=N/C)CCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C25H34N2O7/c1-5-27(15-26-4)11-12-33-19-13-18-7-6-8-20(28)24(31)21(29)10-9-16(2)17(3)34-25(32)23(18)22(30)14-19/h6-7,9-10,13-17,20,24,28,30-31H,5,8,11-12H2,1-4H3/b7-6+,10-9-,26-15+/t16-,17+,20+,24+/m1/s1
InChIKeyLGIUEKGMLKQVAW-QZTALVMVSA-N
MW474.55 g/mol
LogP2.20
Rot. Bonds6

About N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide

N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide (PubChem CID 143015459) has the molecular formula C25H34N2O7 and a molecular weight of 474.55 g/mol. Its IUPAC name is N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide
PubChem CID143015459
Molecular FormulaC25H34N2O7
Molecular Weight474.55 g/mol
Exact Mass474.24
IUPAC NameN-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide
SMILESCCN(/C=N/C)CCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O
InChIInChI=1S/C25H34N2O7/c1-5-27(15-26-4)11-12-33-19-13-18-7-6-8-20(28)24(31)21(29)10-9-16(2)17(3)34-25(32)23(18)22(30)14-19/h6-7,9-10,13-17,20,24,28,30-31H,5,8,11-12H2,1-4H3/b7-6+,10-9-,26-15+/t16-,17+,20+,24+/m1/s1
InChIKeyLGIUEKGMLKQVAW-QZTALVMVSA-N
XLogP2.20
TPSA128.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide?
The IUPAC name of N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide (CID 143015459) is N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide.
What is the SMILES notation for N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide?
The canonical SMILES for N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide is CCN(/C=N/C)CCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O.
What is the InChIKey of N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide?
The InChIKey is LGIUEKGMLKQVAW-QZTALVMVSA-N. The full InChI is InChI=1S/C25H34N2O7/c1-5-27(15-26-4)11-12-33-19-13-18-7-6-8-20(28)24(31)21(29)10-9-16(2)17(3)34-25(32)23(18)22(30)14-19/h6-7,9-10,13-17,20,24,28,30-31H,5,8,11-12H2,1-4H3/b7-6+,10-9-,26-15+/t16-,17+,20+,24+/m1/s1.
What are the key properties of N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide?
N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide has a molecular weight of 474.55 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide is sourced from PubChem (CID 143015459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).