Chemical ID: 4568890

CCC(C)C(C(=O)Oc1cc(cc2c1c3c(c(=O)o2)CCC3)C)NS(=O)(=O)c4ccc(cc4)C
Chemical ID:
4568890
Name [?]:
None
SMILES [?]:
CCC(C)C(C(=O)Oc1cc(cc2c1c3c(c(=O)o2)CCC3)C)NS(=O)(=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C26H29NO6S/c1-5-17(4)24(27-34(30,31)18-11-9-15(2)10-12-18)26(29)33-22-14-16(3)13-21-23(22)19-7-6-8-20(19)25(28)32-21/h9-14,17,24,27H,5-8H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,34,23,4,2,21,22,20,30,32,29,33,12,10,31,11,3,28,15,16,13,9,14,5,17,6,24,18,7,26,27,19,8,25/E:(9,10)(11,12)(30,31)/CRV:34.6/rA:34cCCCCCCOOCCCCCCCCCOOCCCCNSOOCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;d15;s16;d17;s13s17;s16;s20;s15s21;s11;s5;s24;d25;d25;s25;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H29NO6S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:2
ZAP Information [?]
Total:13.0319
Area:664.127
Solvation:-3.57128
Coulombic:-52.0014
Bond Count [?]
All:37
Single:26
Double:11
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:483.578
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:5.03
LogP (Chemaxon):5.81

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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