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Chemical ID: 5039361
Chemical ID:
5039361
Name [?]:
17-hydroxy-7,10,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES [?]:
CC1CC2=CC(=O)CCC2(C3C1C4CCC(C4(CC3)C)O)C
InChi [?]:
InChI=1/C20H30O2/c1-12-10-13-11-14(21)6-8-19(13,2)16-7-9-20(3)15(18(12)16)4-5-17(20)22/h11-12,15-18,22H,4-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,20,14,15,8,19,9,18,3,5,2,4,6,13,11,16,12,10,17,7,21/rA:22cCCCCCCOCCCCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4s9;s10;s2s11;s12;s13;s14;s15;s13s16;s17;s11s18;s17;s16;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H30O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 7 |
ZAP Information [?]
Total: | 8.60694 |
Area: | 451.857 |
Solvation: | -2.68948 |
Coulombic: | -26.386 |
Bond Count [?]
All: | 25 |
Single: | 23 |
Double: | 2 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 302.451 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.11 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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