myrianthic acid

myrianthic acid
Compound Structure:
Synonyms: (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,10S,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid; Myrianthic acid
Compound ID: NMPC-1277
PubChem ID:

182497
Molecular Formula: C30H48O6
Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1(C)O)C)C(=O)O
InChIKey: YCOKATFNRPZIIU-MGBZEVKYSA-N
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

504.7 g/mol

XLogP3-AA

4.3

Hydrogen Bond Donor Count

5

Hydrogen Bond Acceptor Count

6

Rotatable Bond Count

2

Exact Mass

504.34508925 g/mol

Monoisotopic Mass

504.34508925 g/mol

Topological Polar Surface Area

118Ų

Heavy Atom Count

36

Formal Charge

0

Complexity

979

Isotope Atom Count

0

Defined Atom Stereocenter Count

12

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: Myrianthus arboreus
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