Chemical ID: 4559235

CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
Chemical ID:
4559235
Name [?]:
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES [?]:
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
InChi [?]:
InChI=1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,9,10,17,18,4,3,7,14,22,8,5,11,16,19,13,20,12,2,15,23,6,25,21/rA:25cCCCCCOCCCCCCCCCCCCCCOCOCO/rB:s1;s2;s3;s4;d5;s5;s2d7;s8;s9;s10;s2s11;s12;s13;s14;s11s15;s16;s17;s15s18;s19;d20;s20;s22;s15;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H30O4
All Atoms:25
Heavy Atoms:25
Chiral Atoms:7
ZAP Information [?]
Total:6.25324
Area:499.923
Solvation:-6.24483
Coulombic:-47.3006
Bond Count [?]
All:28
Single:25
Double:3
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:346.461
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.67
LogP (Chemaxon):3.08

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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