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Chemical ID: 7171815

c1cc(ccc1C2C(=C(C(=O)N2CCC[NH+]3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5)[N+](=O)[O-]

Chemical ID:

7171815

Name [?]:

4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(4-nitrophenyl)-1-[3-(1-oxa-4-azoniacyclohex-4-yl)propyl]-5H-pyrrol-2-one

SMILES [?]:

c1cc(ccc1C2C(=C(C(=O)N2CCC[NH+]3CCOCC3)O)C(=O)c4ccc5c(c4)OCCO5)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H27N3O8/c30-24(18-4-7-20-21(16-18)37-15-14-36-20)22-23(17-2-5-19(6-3-17)29(33)34)28(26(32)25(22)31)9-1-8-27-10-12-35-13-11-27/h2-7,16,23,31H,1,8-15H2/p+1

InChi Info:

AuxInfo=1/1/N:14,1,5,26,2,4,27,15,13,17,21,18,20,33,32,30,6,25,3,28,29,8,7,23,9,10,16,12,35,24,22,11,36,37,19,34,31/E:(2,3)(5,6)(10,11)(12,13)(33,34)/CRV:29.5/rA:37cCCCCCCCCCCONCCCN+CCOCCOCOCCCCCCOCCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s7s10;s12;s13;s14;s15;s16;s17;s18;s19;s16s20;s9;s8;d23;s23;s25;d26;s27;d28;d25s29;s29;s31;s32;s28s33;s3;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈N₃O₈₊
All Atoms:	65
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	-29.8111
Area:	711.488
Solvation:	-47.5983
Coulombic:	-40.999

Bond Count [?]

All:	41
Single:	31
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	510.516
H-Bond Donors:	2
H-Bond Acceptors:	11
XLogP:	2.4
LogP (Chemaxon):	-0.96

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