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Chemical ID: 4555271
Chemical ID:
4555271
Name [?]:
1-hydroxy-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILES [?]:
Cc1ccc(c2c1CCC3C2CCC4(C3CCC4=O)C)O
InChi [?]:
InChI=1/C19H24O2/c1-11-3-7-16(20)18-12(11)4-5-13-14(18)9-10-19(2)15(13)6-8-17(19)21/h3,7,13-15,20H,4-6,8-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,3,8,9,16,4,17,12,13,2,7,10,11,15,5,18,6,14,21,19/rA:21cCCCCCCCCCCCCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s6s10;s11;s12;s13;s10s14;s15;s16;s14s17;d18;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H24O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.22203 |
Area: | 438.494 |
Solvation: | -2.74033 |
Coulombic: | -24.6966 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 284.393 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.85 |
LogP (Chemaxon): | 5.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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