ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4580861

Chemical ID:

4580861

Name [?]:

10-(hydroxymethyl)-13-methyl-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)CO

InChi [?]:

InChI=1/C19H30O3/c1-18-8-7-16-14(15(18)4-5-17(18)22)3-2-12-10-13(21)6-9-19(12,16)11-20/h2,13-17,20-22H,3-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,13,12,8,9,17,4,3,16,19,21,14,18,6,7,5,10,2,15,22,20,11/rA:22cCCCCCCCCCCOCCCCCCCCOCO/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s2s9;s10;s6;s12;d13;s5s14;s15;s16;s17;s14s18;s18;s15;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₃₀O₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	7

ZAP Information [?]

Total:	7.81176
Area:	456.274
Solvation:	-3.5951
Coulombic:	-52.2683

Bond Count [?]

All:	25
Single:	24
Double:	1
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	306.44
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	1.88
LogP (Chemaxon):	2.29

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