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Chemical ID: 5573584
Chemical ID:
5573584
Name [?]:
3,10-dihydroxy-2-isopropyl-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-1,4-dione
SMILES [?]:
CC(C)C1=C(C(=O)C2=C(C1=O)C(CC3C2(CCCC3(C)C)C)O)O
InChi [?]:
InChI=1/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21,23H,6-9H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,20,21,22,17,18,16,13,2,12,14,4,9,8,10,5,6,19,15,23,11,24,7/E:(1,2)(3,4)/rA:24cCCCCCCOCCCOCCCCCCCCCCCOO/rB:s1;s2;s2;d4;s5;d6;s6;d8;s4s9;d10;s9;s12;s13;s8s14;s15;s16;s17;s14s18;s19;s19;s15;s12;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.26275 |
Area: | 488.39 |
Solvation: | -2.94701 |
Coulombic: | -51.9221 |
Bond Count [?]
All: | 26 |
Single: | 22 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 332.434 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.26 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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