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Chemical ID: 7029605

CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc4c(c3)OCCO4

Chemical ID:

7029605

Name [?]:

1-(2-dimethylaminoethyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCOc1cc(ccc1O)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C25H28N2O7/c1-4-32-19-13-15(5-7-17(19)28)22-21(24(30)25(31)27(22)10-9-26(2)3)23(29)16-6-8-18-20(14-16)34-12-11-33-18/h5-8,13-14,22,28,30H,4,9-12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,20,21,2,7,26,8,27,18,17,33,32,5,30,6,25,9,28,4,29,12,11,23,13,14,19,16,10,24,22,15,3,34,31/E:(2,3)/rA:34cCCOCCCCCCOCCCCONCCNCCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s19;s13;s12;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s32;s28s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₈N₂O₇
All Atoms:	62
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	9.01402
Area:	704.008
Solvation:	-8.58619
Coulombic:	-85.7411

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	468.499
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	2.6
LogP (Chemaxon):	-1.22

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