Chemical ID: 5573586

CC(C)C1=C(C(=O)C2=C(C1=O)C(CC3C2(CCCC3(C)C)C)OC(=O)C)O
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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Descriptor Annotations

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