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Chemical ID: 6449773

CC(C)(C)C1CCc2c(sc3c2c(=O)n(c(n3)SCCc4ccccc4)c5ccc(cc5)OC)C1

Chemical ID:

6449773

Name [?]:

None

SMILES [?]:

CC(C)(C)C1CCc2c(sc3c2c(=O)n(c(n3)SCCc4ccccc4)c5ccc(cc5)OC)C1

InChi [?]:

InChI=1/C29H32N2O2S2/c1-29(2,3)20-10-15-23-24(18-20)35-26-25(23)27(32)31(21-11-13-22(33-4)14-12-21)28(30-26)34-17-16-19-8-6-5-7-9-19/h5-9,11-14,20H,10,15-18H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,3,4,34,24,23,25,22,26,6,28,32,29,31,7,20,19,35,21,5,27,30,8,9,12,11,13,16,2,17,15,14,33,18,10/E:(1,2,3)(6,7)(8,9)(11,12)(13,14)/rA:35cCCCCCCCCCSCCCONCNSCCCCCCCCCCCCCCOCC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s16;s18;s19;s20;s21;d22;s23;d24;d21s25;s15;s27;d28;s29;d30;d27s31;s30;s33;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₂N₂O₂S₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	15.5699
Area:	747.68
Solvation:	-3.12208
Coulombic:	-34.5139

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	504.709
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.79
LogP (Chemaxon):	7.92

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

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Chemical Mix	Source	External ID	Descriptor	Value