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Chemical ID: 3966564
Chemical ID:
3966564
Name [?]:
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
SMILES [?]:
CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)O
InChi [?]:
InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,12,8,13,7,4,3,10,16,11,9,6,5,14,15,17,18,2,21,20,19/rA:21cCCCCCCCCCCCCCCCCCCOOO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s5s13;s2s14;s15;s16;s2s17;s18;s17;s9;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | 7.81904 |
Area: | 448.131 |
Solvation: | -3.38424 |
Coulombic: | -51.9439 |
Bond Count [?]
All: | 24 |
Single: | 21 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 288.381 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.63 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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