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Chemical ID: 4876024

COC(=O)c1ccc(cc1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5

Chemical ID:

4876024

Name [?]:

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

SMILES [?]:

COC(=O)c1ccc(cc1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5

InChi [?]:

InChI=1/C27H28N2O8/c1-34-27(33)18-4-2-17(3-5-18)23-22(24(30)19-6-7-20-21(16-19)37-15-14-36-20)25(31)26(32)29(23)9-8-28-10-12-35-13-11-28/h2-7,16,23,31H,8-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,7,9,6,10,29,30,18,17,20,24,21,23,36,35,33,8,5,28,31,32,12,11,26,13,14,3,19,16,27,25,15,4,2,22,37,34/E:(2,3)(4,5)(10,11)(12,13)/rA:37cCOCOCCCCCCCCCCONCCNCCOCCOCOCCCCCCOCCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;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:	C₂₇H₂₈N₂O₈
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	10.5232
Area:	751.778
Solvation:	-8.27131
Coulombic:	-90.9007

Bond Count [?]

All:	41
Single:	31
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	508.52
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	2.21
LogP (Chemaxon):	-0.9

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value