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Chemical ID: 4566152
Chemical ID:
4566152
Name [?]:
17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES [?]:
CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C
InChi [?]:
InChI=1/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:24,1,16,15,8,9,21,4,22,3,18,13,17,19,6,7,5,10,11,23,2,14,20,12/rA:24cCCCCCCCCCCCOCOCCCCCOCCCC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s2s9;s10;d11;s11;s13;s6;s15;s16;d17;s18;d19;s19;s21;s5s17s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30O3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | 7.33121 |
Area: | 494.306 |
Solvation: | -5.02644 |
Coulombic: | -31.8114 |
Bond Count [?]
All: | 27 |
Single: | 24 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 330.461 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.49 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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