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Chemical ID: 5566442
Chemical ID:
5566442
Name [?]:
1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanone
SMILES [?]:
CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
InChi [?]:
InChI=1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,23,14,13,18,10,6,17,9,5,20,2,15,19,12,11,7,16,8,4,3,21,24/rA:24cCCOCCCCCCCCCCCCCCCCCOCCO/rB:s1;d2;s2;s4;s5;s6;s4s7;s8;s9;s10;s7s11;s12;s13;d14;s11s15;s16;s17;s18;s15s19;s19;s16;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H32O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 7 |
ZAP Information [?]
Total: | 8.65399 |
Area: | 486.183 |
Solvation: | -3.5006 |
Coulombic: | -43.7356 |
Bond Count [?]
All: | 27 |
Single: | 25 |
Double: | 2 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 332.477 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.04 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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