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Chemical ID: 4568890
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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