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Chemical ID: 4814658

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)O)CCCOC)O

Chemical ID:

4814658

Name [?]:

3-hydroxy-5-(4-hydroxyphenyl)-4-(4-isobutoxy-3-methyl-benzoyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1cc(ccc1OCC(C)C)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)O)CCCOC)O

InChi [?]:

InChI=1/C26H31NO6/c1-16(2)15-33-21-11-8-19(14-17(21)3)24(29)22-23(18-6-9-20(28)10-7-18)27(12-5-13-32-4)26(31)25(22)30/h6-11,14,16,23,28,30H,5,12-13,15H2,1-4H3

InChi Info:

AuxInfo=1/0/N:11,12,1,32,29,22,26,5,23,25,6,28,30,3,9,10,2,21,4,24,7,15,20,13,16,17,19,27,14,33,18,31,8/E:(1,2)(6,7)(9,10)/rA:33cCCCCCCCOCCCCCOCCCONCCCCCCCOCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s10;s4;d13;s13;d15;s16;d17;s17;s15s19;s20;s21;d22;s23;d24;d21s25;s24;s19;s28;s29;s30;s31;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁NO₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	10.6393
Area:	727.129
Solvation:	-7.53898
Coulombic:	-74.1551

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	453.527
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.18
LogP (Chemaxon):	3.26

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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