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Chemical ID: 4580472
Chemical ID:
4580472
Name [?]:
17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
SMILES [?]:
CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C
InChi [?]:
InChI=1/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,24,15,14,5,6,19,18,21,9,2,16,20,13,4,7,10,12,17,8,3,22,11/rA:24cCCOCCCCCCCOCCCCCCCCCCOCC/rB:s1;d2;s2;s4;s5;s6;s4s7;s8;s9;d10;s10;s7s12;s13;s14;s15;s12s16;s17;s18;s19;s16s20;s20;s17;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H32O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 8 |
ZAP Information [?]
Total: | 8.47539 |
Area: | 488.78 |
Solvation: | -3.7441 |
Coulombic: | -31.8642 |
Bond Count [?]
All: | 27 |
Single: | 25 |
Double: | 2 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 332.477 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.6 |
LogP (Chemaxon): | 3.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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