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Chemical ID: 3887636
Chemical ID:
3887636
Name [?]:
None
SMILES [?]:
CC(C)(C)c1ccc(cc1)C2=NCC(=O)N(c3c2c4c(s3)CCCC4)CC(=O)OC5CCCCC5
InChi [?]:
InChI=1/C29H36N2O3S/c1-29(2,3)20-15-13-19(14-16-20)27-26-22-11-7-8-12-23(22)35-28(26)31(24(32)17-30-27)18-25(33)34-21-9-5-4-6-10-21/h13-16,21H,4-12,17-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,33,32,34,24,23,31,35,25,22,7,9,6,10,13,26,8,5,30,19,20,14,27,18,11,17,2,12,16,15,28,29,21/E:(1,2,3)(5,6)(9,10)(13,14)(15,16)/rA:35nCCCCCCCCCCCNCCONCCCCSCCCCCCOOCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;s13;d14;s14;s16;s11d17;s18;d19;s17s20;s20;s22;s23;s19s24;s16;s26;d27;s27;s29;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H36N2O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.5088 |
Area: | 707.596 |
Solvation: | -3.18106 |
Coulombic: | -44.587 |
Bond Count [?]
All: | 39 |
Single: | 31 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 492.674 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.36 |
LogP (Chemaxon): | 5.7 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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