ChemDB: Chemical Search
Download
Chemical ID: 3967528
Chemical ID:
3967528
Name [?]:
11-(4-dimethylaminophenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES [?]:
CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)c5ccc(cc5)N(C)C)C)O
InChi [?]:
InChI=1/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,29,30,2,23,27,19,24,26,14,20,13,6,3,5,17,9,22,18,25,15,12,21,10,7,11,8,4,28,16,32/E:(3,4)(6,7)(9,10)/rA:32cCCCCCCCCCCCCCCCOCCCCCCCCCCCNCCCO/rB:s1;t2;s3;s4;s5;s6;s4s7;s8;s9;s10;d11;s12;s13;s14;d15;s15;s12d17;s18;s19;s7s11s20;s10;s22;d23;s24;d25;d22s26;s25;s28;s28;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H35NO2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 12.1877 |
Area: | 629.313 |
Solvation: | -3.54514 |
Coulombic: | -33.8163 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 429.594 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.54 |
LogP (Chemaxon): | 5.2 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|