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Chemical ID: 5127201
Chemical ID:
5127201
Name [?]:
3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILES [?]:
CC1(c2cccc(c2C(=O)C3=C(C4(C(CC31)CC(=C(C4=O)C(=O)N)O)O)O)O)O
InChi [?]:
InChI=1/C20H19NO8/c1-19(28)8-3-2-4-10(22)12(8)15(24)13-9(19)5-7-6-11(23)14(18(21)27)17(26)20(7,29)16(13)25/h2-4,7,9,22-23,25,28-29H,5-6H2,1H3,(H2,21,27)
InChi Info:
AuxInfo=1/1/N:1,5,4,6,15,17,14,3,16,7,18,8,11,19,9,12,20,22,2,13,24,28,25,10,27,21,23,29,26/rA:29cCCCCCCCCCOCCCCCCCCCCOCONOOOOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;d11;s12;s13;s14;s2s11s15;s14;s17;d18;s13s19;d20;s19;d22;s22;s18;s13;s12;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO8 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 4.94359 |
Area: | 533.787 |
Solvation: | -8.40107 |
Coulombic: | -119.926 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 401.367 |
H-Bond Donors: | 7 |
H-Bond Acceptors: | 9 |
XLogP: | -0.73 |
LogP (Chemaxon): | -1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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