2-(3-acetoxy-4, 4,14-trimethyl andros-8-en-17-yl) propanoate

2-(3-acetoxy-4, 4,14-trimethyl andros-8-en-17-yl) propanoate
Compound Structure:
Synonyms: Propanoic acid, 2-(3-acetoxy-4,4,14-trimethylandrost-8-en-17-yl)-;2-(3-acetoxy-4,4,10,13,14-pentamethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl) propanoic acid
Compound ID: NMPC-142
PubChem ID:

66935
Molecular Formula: C27H42O4
Canonical SMILES: CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O
InChIKey: HVIBGCANOBQDPU-UHFFFAOYSA-N
About the compound:
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

430.6 g/mol

XLogP3-AA

6.3

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

4

Rotatable Bond Count

4

Exact Mass

430.30830982 g/mol

Monoisotopic Mass

430.30830982 g/mol

Topological Polar Surface Area

63.6Ų

Heavy Atom Count

31

Formal Charge

0

Complexity

825

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

7

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem

                                                         
Source Species: Vernonia blumeoides
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