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Chemical ID: 4557346

Chemical ID:

4557346

Name [?]:

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

SMILES [?]:

CC12CCC3C(C1CCC2O)CC=C4C3(CCC(C4)O)C

InChi [?]:

InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3

InChi Info:

AuxInfo=1/0/N:21,1,13,12,8,9,17,4,16,3,19,14,18,6,7,5,10,15,2,20,11/rA:21cCCCCCCCCCCOCCCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s2s9;s10;s6;s12;d13;s5s14;s15;s16;s17;s14s18;s18;s15;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₃₀O₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	7

ZAP Information [?]

Total:	8.44351
Area:	444.215
Solvation:	-2.66187
Coulombic:	-35.9919

Bond Count [?]

All:	24
Single:	23
Double:	1
Rotors:	0
Chiral:	0
Rigid Segments:	1

Chemical Properties

Molecular Weight:	290.44
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.64
LogP (Chemaxon):	3.29

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value