Ethyl iso-allocholate

Compound Structure:

Synonyms:

5BETA-CHOLANIC ACID-3ALPHA,7ALPHA,12ALPHA-TRIOL ETHYL ESTER; Cholic Acid Ethyl Ester; Ethyl 3,7,12-trihydroxycholan-24-oate; ethyl 4-((1S,2S,7S,11S,16S,5R,9R,10R,14R,15R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadec-14-yl)penta

Compound ID:

NMPC-1033

PubChem ID:

6452096

Molecular Formula:

C26H44O5

Canonical SMILES:

CCOC(=O)CCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

InChIKey:

FPDXMWHJGOCDQJ-HZAMXZRMSA-N

About the compound:

Properties:

Chemical and Physical Properties

Computed Properties

Property Name	Property Value
Molecular Weight	436.6 g/mol
XLogP3-AA	4.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	436.31887450 g/mol
Monoisotopic Mass	436.31887450 g/mol
Topological Polar Surface Area	87Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	666
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Source: PubChem

Source Species:

Pennisetum purpureum

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