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Chemical ID: 6692260
Chemical ID:
6692260
Name [?]:
11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
SMILES [?]:
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O
InChi [?]:
InChI=1/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,9,10,17,18,4,3,7,14,22,24,8,5,11,16,19,13,20,12,2,15,23,25,6,26,21/rA:26cCCCCCOCCCCCCCCCCCCCCOCOCOO/rB:s1;s2;s3;s4;d5;s5;s2d7;s8;s9;s10;s2s11;s12;s13;s14;s11s15;s16;s17;s15s18;s19;d20;s20;s22;s15;d24;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 7 |
ZAP Information [?]
Total: | 5.2984 |
Area: | 509.964 |
Solvation: | -7.4507 |
Coulombic: | -52.9948 |
Bond Count [?]
All: | 29 |
Single: | 25 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 360.444 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.22 |
LogP (Chemaxon): | 1.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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