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Chemical ID: 7174626
Chemical ID:
7174626
Name [?]:
16-[(1-ethylpyrazol-4-yl)methylene]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILES [?]:
CCn1cc(cn1)C=C2CC3C4CCC5CCCCC5(C4CCC3(C2O)C)C
InChi [?]:
InChI=1/C25H38N2O/c1-4-27-16-17(15-26-27)13-18-14-22-20-9-8-19-7-5-6-11-24(19,2)21(20)10-12-25(22,3)23(18)28/h13,15-16,19-23,28H,4-12,14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,27,2,17,18,16,14,13,22,19,23,8,10,6,4,5,9,15,12,21,11,25,20,24,7,3,26/rA:28cCCNCCCNCCCCCCCCCCCCCCCCCCOCC/rB:s1;s2;s3;d4;s5;s3d6;s5;w8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;s12s20;s21;s22;s11s23;s9s24;s25;s24;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H38N2O |
All Atoms: | 66 |
Heavy Atoms: | 28 |
Chiral Atoms: | 7 |
ZAP Information [?]
Total: | 11.7501 |
Area: | 571.742 |
Solvation: | -2.54347 |
Coulombic: | -23.6236 |
Bond Count [?]
All: | 32 |
Single: | 29 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 382.582 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.98 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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