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Chemical ID: 4949779
Chemical ID:
4949779
Name [?]:
17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES [?]:
CC12CCC(=O)C=C1CCC3C2=CCC4(C3CCC4(C)O)C
InChi [?]:
InChI=1/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h7,12,15,17,22H,4-6,8-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,20,9,10,4,13,17,3,14,18,7,8,5,11,12,16,2,15,19,6,21/rA:22cCCCCCOCCCCCCCCCCCCCCOC/rB:s1;s2;s3;s4;d5;s5;s2d7;s8;s9;s10;s2s11;d12;s13;s14;s11s15;s16;s17;s15s18;s19;s19;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 8.5978 |
Area: | 453.922 |
Solvation: | -2.75024 |
Coulombic: | -26.283 |
Bond Count [?]
All: | 25 |
Single: | 22 |
Double: | 3 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 300.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.56 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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