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Chemical ID: 4463973

COc1cccc(c1OC)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5

Chemical ID:

4463973

Name [?]:

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

SMILES [?]:

COc1cccc(c1OC)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5

InChi [?]:

InChI=1/C27H30N2O8/c1-33-20-5-3-4-18(26(20)34-2)23-22(24(30)17-6-7-19-21(16-17)37-15-14-36-19)25(31)27(32)29(23)9-8-28-10-12-35-13-11-28/h3-7,16,23,31H,8-15H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,5,6,4,29,30,18,17,20,24,21,23,36,35,33,28,7,31,3,32,12,11,26,13,8,14,19,16,27,25,15,2,9,22,37,34/E:(10,11)(12,13)/rA:37cCOCCCCCCOCCCCCONCCNCCOCCOCOCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s21;s22;s19s23;s13;s12;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s35;s31s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₀N₂O₈
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	8.37064
Area:	712.562
Solvation:	-9.4434
Coulombic:	-85.6704

Bond Count [?]

All:	41
Single:	32
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	510.536
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	1.83
LogP (Chemaxon):	-0.85

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value