Chemical ID: 6633678

CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)OC(=O)CI)C
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

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Descriptor Annotations

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