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Chemical ID: 4856565

CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)C(=O)OC

Chemical ID:

4856565

Name [?]:

methyl 4-[1-(2-dimethylaminoethyl)-3-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate

SMILES [?]:

CN(C)CCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)C(=O)OC

InChi [?]:

InChI=1/C25H26N2O7/c1-26(2)10-11-27-21(15-4-6-16(7-5-15)25(31)32-3)20(23(29)24(27)30)22(28)17-8-9-18-19(14-17)34-13-12-33-18/h4-9,14,21,29H,10-13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,34,26,30,27,29,16,17,4,5,23,22,20,25,28,15,18,19,8,7,13,9,10,31,2,6,14,12,11,32,33,24,21/E:(1,2)(4,5)(6,7)/rA:34cCNCCCNCCCCOOCOCCCCCCOCCOCCCCCCCOOC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s7;s25;d26;s27;d28;d25s29;s28;d31;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₆N₂O₇
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	10.5275
Area:	690.407
Solvation:	-6.73269
Coulombic:	-83.2389

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	466.483
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	2.61
LogP (Chemaxon):	-1.5

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value