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Chemical ID: 7663948
Chemical ID:
7663948
Name [?]:
None
SMILES [?]:
CC1(CC2=C(C(CC(=O)N2c3c(c4c(s3)CCCC4)C#N)c5ccc6c(c5)OCO6)C(=O)C1)C
InChi [?]:
InChI=1/C27H26N2O4S/c1-27(2)11-19-25(20(30)12-27)17(15-7-8-21-22(9-15)33-14-32-21)10-24(31)29(19)26-18(13-28)16-5-3-4-6-23(16)34-26/h7-9,17H,3-6,10-12,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,34,18,17,19,16,23,24,27,7,3,33,20,29,22,13,6,12,4,31,25,26,14,8,5,11,2,21,10,32,9,30,28,15/E:(1,2)/rA:34cCCCCCCCCONCCCCSCCCCCNCCCCCCOCOCOCC/rB:s1;s2;s3;d4;s5;s6;s7;d8;s4s8;s10;d11;s12;d13;s11s14;s14;s16;s17;s13s18;s12;t20;s6;s22;d23;s24;d25;d22s26;s26;s28;s25s29;s5;d31;s2s31;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2O4S |
All Atoms: | 60 |
Heavy Atoms: | 34 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.1532 |
Area: | 641.497 |
Solvation: | -4.88421 |
Coulombic: | -42.1724 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 8 |
Rotors: | 2 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.91 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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