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Chemical ID: 4994349
Chemical ID:
4994349
Name [?]:
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES [?]:
CC12CCC3C(C1CCC2O)CCC4C3(C=CC(=O)C4)C
InChi [?]:
InChI=1/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,12,14-17,21H,3-6,8,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:21,1,13,12,8,9,17,4,16,3,20,14,18,6,7,5,10,15,2,19,11/rA:21cCCCCCCCCCCOCCCCCCCOCC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s2s9;s10;s6;s12;s13;s5s14;s15;d16;s17;d18;s14s18;s15;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H28O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 7 |
ZAP Information [?]
Total: | 8.37771 |
Area: | 440.935 |
Solvation: | -2.64567 |
Coulombic: | -26.7269 |
Bond Count [?]
All: | 24 |
Single: | 22 |
Double: | 2 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 288.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.15 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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