Macdougallin

Compound Structure:

Synonyms:

(3S,5S,6S,10S,13R,14R,17R)-10,13,14-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,6-diol; Macdougallin; 14-Methylcholest-8-ene-3,6-diol; 5.alpha.-Cholest-8-ene-3.beta.,6.alpha.-diol, 14-methyl-

Compound ID:

NMPC-1222

PubChem ID:

23258271

Molecular Formula:

C28H48O2

Canonical SMILES:

CC(C)CCCC(C)C1CCC2(C1(CCC3=C2CC(C4C3(CCC(C4)O)C)O)C)C

InChIKey:

UABOMWGETQHETN-SWSFJFIFSA-N

About the compound:

Properties:

Chemical and Physical Properties

Computed Properties

Property Name	Property Value
Molecular Weight	416.7 g/mol
XLogP3-AA	7.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	416.365430770 g/mol
Monoisotopic Mass	416.365430770 g/mol
Topological Polar Surface Area	40.5Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	680
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
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:

Phyllanthus amarus

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