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Chemical ID: 6919858

CC(C)CC(=O)OC1C2C(CC(C2CO)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O

Chemical ID:

6919858

Name [?]:

[8-hydroxy-9-(hydroxymethyl)-5-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3-oxabicyclo[4.3.0]non-4-en-2-yl] 3-methylbutanoate

SMILES [?]:

CC(C)CC(=O)OC1C2C(CC(C2CO)O)C(=CO1)COC3C(C(C(C(O3)CO)O)O)O

InChi [?]:

InChI=1/C21H34O11/c1-9(2)3-15(25)32-20-16-11(4-13(24)12(16)5-22)10(7-29-20)8-30-21-19(28)18(27)17(26)14(6-23)31-21/h7,9,11-14,16-24,26-28H,3-6,8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,4,11,14,28,18,20,2,17,10,13,12,26,5,9,25,24,23,8,22,15,29,16,6,30,31,32,19,21,27,7/E:(1,2)/rA:32cCCCCCOOCCCCCCCOOCCOCOCCCCCOCOOOO/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s11;s9s12;s13;s14;s12;s10;d17;s8s18;s17;s20;s21;s22;s23;s24;s25;s22s26;s26;s28;s25;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₃₄O₁₁
All Atoms:	66
Heavy Atoms:	32
Chiral Atoms:	10

ZAP Information [?]

Total:	6.07869
Area:	689.422
Solvation:	-11.1569
Coulombic:	-143.535

Bond Count [?]

All:	34
Single:	32
Double:	2
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	462.488
H-Bond Donors:	6
H-Bond Acceptors:	11
XLogP:	-0.9
LogP (Chemaxon):	-1.05

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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