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Chemical ID: 5105801

Chemical ID:

5105801

Name [?]:

3-ethoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol

SMILES [?]:

CCOc1ccc2c(c1)CCC3C2CCC4(C3CC(C4O)O)C

InChi [?]:

InChI=1/C20H28O3/c1-3-23-13-5-7-14-12(10-13)4-6-16-15(14)8-9-20(2)17(16)11-18(21)19(20)22/h5,7,10,15-19,21-22H,3-4,6,8-9,11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,23,2,10,5,11,6,14,15,9,18,8,4,7,13,12,17,19,20,16,22,21,3/rA:23cCCOCCCCCCCCCCCCCCCCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s10;s11;s7s12;s13;s14;s15;s12s16;s17;s18;s16s19;s20;s19;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₈O₃
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	6

ZAP Information [?]

Total:	8.59384
Area:	493.02
Solvation:	-3.73167
Coulombic:	-43.4885

Bond Count [?]

All:	26
Single:	23
Double:	3
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	316.435
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.38
LogP (Chemaxon):	3.61

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value