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Chemical ID: 5282128

CC(C)COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCCOC)O

Chemical ID:

5282128

Name [?]:

5-(3,4-dimethoxyphenyl)-3-hydroxy-4-(4-isobutoxybenzoyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one

SMILES [?]:

CC(C)COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OC)OC)CCCOC)O

InChi [?]:

InChI=1/C27H33NO7/c1-17(2)16-35-20-10-7-18(8-11-20)25(29)23-24(19-9-12-21(33-4)22(15-19)34-5)28(13-6-14-32-3)27(31)26(23)30/h7-12,15,17,24,30H,6,13-14,16H2,1-5H3

InChi Info:

AuxInfo=1/0/N:1,3,34,29,27,31,8,10,21,7,11,22,30,32,25,4,2,9,20,6,23,24,14,19,12,15,16,18,13,35,17,33,28,26,5/E:(1,2)(7,8)(10,11)/rA:35cCCCCOCCCCCCCOCCCONCCCCCCCOCOCCCCOCO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s18;s30;s31;s32;s33;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃NO₇
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	8.88263
Area:	757.798
Solvation:	-10.0623
Coulombic:	-71.5844

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	483.553
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.92
LogP (Chemaxon):	2.57

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