2a, 3a, 19a, 23-tetrahydroxyurs-12-en-28-oic acid

2a, 3a, 19a, 23-tetrahydroxyurs-12-en-28-oic acid
Compound Structure:
Synonyms: 2,3,6,23-tetrahydroxyurs-12-en-28-oic acid; NSC-88135;CHEMBL1993179; SCHEMBL14286199
Compound ID: NMPC-212
PubChem ID:

258809
Molecular Formula: C30H48O6
Canonical SMILES: CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)CO)O)O)C)O)C)C2C1C)C)C(=O)O
InChIKey: PRAUVHZJPXOEIF-UHFFFAOYSA-N
About the compound:
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

504.7 g/mol

XLogP3-AA

4.4

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

963

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

13

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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