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Chemical ID: 4554211
Chemical ID:
4554211
Name [?]:
17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES [?]:
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
InChi [?]:
InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,9,10,4,18,3,19,7,15,23,8,5,11,17,13,21,12,2,16,20,24,6,14,22,25/rA:26cCCCCCOCCCCCCCOCCCCCCCOCOOC/rB:s1;s2;s3;s4;d5;s5;s2d7;s8;s9;s10;s2s11;s12;d13;s13;s15;s11s16;s17;s18;s16s19;s20;d21;s21;s23;s20;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | 6.33011 |
Area: | 511.824 |
Solvation: | -6.46549 |
Coulombic: | -55.593 |
Bond Count [?]
All: | 29 |
Single: | 25 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 360.444 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.1 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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