ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6633977

Chemical ID:

6633977

Name [?]:

10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-2,17-dione

SMILES [?]:

CC12CCC3C(C1CCC2=O)CCC4C3(CC(=O)CC4)C

InChi [?]:

InChI=1/C19H28O2/c1-18-10-9-16-14(15(18)7-8-17(18)21)6-4-12-3-5-13(20)11-19(12,16)2/h12,14-16H,3-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,20,13,19,12,8,9,4,3,16,14,17,6,7,5,10,2,15,18,11/rA:21cCCCCCCCCCCOCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s2s9;d10;s6;s12;s13;s5s14;s15;s16;d17;s17;s14s19;s15;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₈O₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	6

ZAP Information [?]

Total:	7.97375
Area:	440.539
Solvation:	-3.03972
Coulombic:	-15.2252

Bond Count [?]

All:	24
Single:	22
Double:	2
Rotors:	0
Chiral:	0
Rigid Segments:	1

Chemical Properties

Molecular Weight:	288.424
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	3.89
LogP (Chemaxon):	4.46

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