ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6047115

CC(C)c1ccc2c(c1)c(c(n2Cc3ccc(cc3)Cl)CC(C)(C)C(=O)O[Na])SC(C)(C)C

Chemical ID:

6047115

Name [?]:

[3-[1-[(4-chlorophenyl)methyl]-5-isopropyl-3-tert-butylsulfanyl-indol-2-yl]-2,2-dimethyl-propanoyl]oxysodium

SMILES [?]:

CC(C)c1ccc2c(c1)c(c(n2Cc3ccc(cc3)Cl)CC(C)(C)C(=O)O[Na])SC(C)(C)C

InChi [?]:

InChI=1/C27H34ClNO2S.Na/c1-17(2)19-10-13-22-21(14-19)24(32-26(3,4)5)23(15-27(6,7)25(30)31)29(22)16-18-8-11-20(28)12-9-18;/h8-14,17H,15-16H2,1-7H3,(H,30,31);/q;+1/p-1

InChi Info:

AuxInfo=1/1/N:1,3,31,32,33,23,24,15,19,5,16,18,6,9,21,13,2,14,4,17,8,7,11,10,25,30,22,20,12,26,27,29;28/E:(1,2)(3,4,5)(6,7)(8,9)(11,12)(30,31);/rA:33nCCCCCCCCCCCNCCCCCCCClCCCCCOONaSCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s8;d10;s7s11;s12;s13;s14;d15;s16;d17;d14s18;s17;s11;s21;s22;s22;s22;d25;s25;s27;s10;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₃ClNNaO₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	0.0
Area:	0.0
Solvation:	0.0
Coulombic:	0.0

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	494.065
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	8.05
LogP (Chemaxon):	8.34

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