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Chemical ID: 5573586
Chemical ID:
5573586
Name [?]:
(6-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl) acetate
SMILES [?]:
CC(C)C1=C(C(=O)C2=C(C1=O)C(CC3C2(CCCC3(C)C)C)OC(=O)C)O
InChi [?]:
InChI=1/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,25H,7-10H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,26,20,21,22,17,18,16,13,2,24,12,14,4,9,8,10,5,6,19,15,25,11,27,7,23/E:(1,2)(4,5)/rA:27cCCCCCCOCCCOCCCCCCCCCCCOCOCO/rB:s1;s2;s2;d4;s5;d6;s6;d8;s4s9;d10;s9;s12;s13;s8s14;s15;s16;s17;s14s18;s19;s19;s15;s12;s23;d24;s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.1421 |
Area: | 547.164 |
Solvation: | -3.53698 |
Coulombic: | -51.7984 |
Bond Count [?]
All: | 29 |
Single: | 24 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 374.471 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.0 |
LogP (Chemaxon): | 3.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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