ChemDB: Chemical Search
Download
Chemical ID: 6633678
Chemical ID:
6633678
Name [?]:
(10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) 2-iodoacetate
SMILES [?]:
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OC(=O)CI)C
InChi [?]:
InChI=1/C21H29IO3/c1-20-9-7-14(25-19(24)12-22)11-13(20)3-4-15-16-5-6-18(23)21(16,2)10-8-17(15)20/h3,14-17H,4-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:25,1,13,12,8,9,17,4,16,3,19,23,14,18,6,7,5,10,21,15,2,24,11,22,20/rA:25cCCCCCCCCCCOCCCCCCCCOCOCIC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s2s9;d10;s6;s12;d13;s5s14;s15;s16;s17;s14s18;s18;s20;d21;s21;s23;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29IO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | 10.6698 |
Area: | 551.907 |
Solvation: | -3.12788 |
Coulombic: | -27.0934 |
Bond Count [?]
All: | 28 |
Single: | 25 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 456.358 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.55 |
LogP (Chemaxon): | 5.01 |
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 |
---|