ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4320005

c1cc(ccc1C(=O)OC2C(OC3C2OC4(O3)CCCCC4)C5COC6(O5)CCCCC6)[N+](=O)[O-]

Chemical ID:

4320005

Name [?]:

None

SMILES [?]:

c1cc(ccc1C(=O)OC2C(OC3C2OC4(O3)CCCCC4)C5COC6(O5)CCCCC6)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H31NO9/c27-22(16-7-9-17(10-8-16)26(28)29)31-20-19(18-15-30-24(33-18)11-3-1-4-12-24)32-23-21(20)34-25(35-23)13-5-2-6-14-25/h7-10,18-21,23H,1-6,11-15H2

InChi Info:

AuxInfo=1/0/N:30,20,29,31,19,21,1,5,2,4,28,32,18,22,24,6,3,23,11,10,14,7,13,26,16,33,8,34,35,25,9,12,27,15,17/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(28,29)/CRV:26.5/rA:35cCCCCCCCOOCCOCCOCOCCCCCCCOCOCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s10s13;s14;s15;s13s16;s16;s18;s19;s20;s16s21;s11;s23;s24;s25;s23s26;s26;s28;s29;s30;s26s31;s3;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₁NO₉
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	5

ZAP Information [?]

Total:	4.92826
Area:	688.543
Solvation:	-12.2853
Coulombic:	-76.0497

Bond Count [?]

All:	40
Single:	35
Double:	5
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	489.515
H-Bond Donors:	0
H-Bond Acceptors:	10
XLogP:	4.39
LogP (Chemaxon):	4.87

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value