ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4382240

CCOC(=O)C1=C(NC(=O)c2c(ccc(c2OC)OC)C1O)C

Chemical ID:

4382240

Name [?]:

ethyl 6-hydroxy-10,11-dimethoxy-4-methyl-2-oxo-3-azabicyclo[5.4.0]undeca-4,7,9,11-tetraene-5-carboxylate

SMILES [?]:

CCOC(=O)C1=C(NC(=O)c2c(ccc(c2OC)OC)C1O)C

InChi [?]:

InChI=1/C16H19NO6/c1-5-23-16(20)11-8(2)17-15(19)12-9(13(11)18)6-7-10(21-3)14(12)22-4/h6-7,13,18H,5H2,1-4H3,(H,17,19)

InChi Info:

AuxInfo=1/1/N:1,23,20,18,2,13,14,7,12,15,6,11,21,16,9,4,8,22,10,5,19,17,3/rA:23cCCOCOCCNCOCCCCCCOCOCCOC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s17;s15;s19;s6s12;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₉NO₆
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	1

ZAP Information [?]

Total:	6.05025
Area:	494.521
Solvation:	-6.31276
Coulombic:	-70.1591

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	321.325
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	0.88
LogP (Chemaxon):	-0.5

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value