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Chemical ID: 4954461
Chemical ID:
4954461
Name [?]:
17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES [?]:
CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(=O)C4)C)C
InChi [?]:
InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,16-19H,5-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,23,14,13,5,6,18,10,17,9,21,2,15,19,12,4,7,11,16,8,3,20/rA:23cCCOCCCCCCCCCCCCCCCCOCCC/rB:s1;d2;s2;s4;s5;s6;s4s7;s8;s9;s10;s7s11;s12;s13;d14;s11s15;s16;s17;s18;d19;s15s19;s16;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | 8.98571 |
Area: | 474.194 |
Solvation: | -2.86915 |
Coulombic: | -15.5892 |
Bond Count [?]
All: | 26 |
Single: | 23 |
Double: | 3 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 314.462 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.35 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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