NP-MRD: Showing NP-Card for 3alpha-Acetoxy-20(29)-lupene-23,28-dioic acid (NP0137687)

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Record Information

Version

1.0

Created at

2022-05-31 16:03:28 UTC

Updated at

2022-05-31 16:03:28 UTC

NP-MRD ID

NP0137687

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3alpha-Acetoxy-20(29)-lupene-23,28-dioic acid

Description

3Alpha-Acetoxy-20(29)-lupene-23,28-dioic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 3alpha-Acetoxy-20(29)-lupene-23,28-dioic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218032D          

 44 48  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652305312218032D          

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    4.3848   -3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -3.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -4.4230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8378   -5.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2611   -4.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6845   -3.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -3.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   -3.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -5.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8573   -5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4238   -4.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -6.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -5.1186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5896   -5.8392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647   -5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -5.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -5.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6119   -5.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -4.3477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8884   -5.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -5.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -6.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  8 35  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  6  0  0  0
 10 37  1  0  0  0  0
  2 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  1  0  0  0
  5 39  1  6  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
  2 42  1  1  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0137687

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CC[C@@]2(CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@@]([H])(OC(C)=O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(O)=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O6/c1-18(2)20-10-15-32(27(36)37)17-16-29(5)21(25(20)32)8-9-22-28(4)13-12-24(38-19(3)33)31(7,26(34)35)23(28)11-14-30(22,29)6/h20-25H,1,8-17H2,2-7H3,(H,34,35)(H,36,37)/t20-,21+,22+,23+,24+,25+,28+,29+,30+,31-,32-/m0/s1

> <INCHI_KEY>
JVQNCWJJEYAODC-ZESURFQCSA-N

> <FORMULA>
C32H48O6

> <MOLECULAR_WEIGHT>
528.73

> <EXACT_MASS>
528.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
59.7375014265251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,9R,10R,13R,14R,17R,18S,19R)-17-(acetyloxy)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5,18-dicarboxylic acid

> <JCHEM_LOGP>
6.272557089333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.940100633701873

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.300979151347291

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004933311764784

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
143.49419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8R,9R,10R,13R,14R,17R,18S,19R)-17-(acetyloxy)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5,18-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       3.256  -6.580   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.762  -6.956   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.346  -7.561   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.484  -9.094   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.985  -9.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.735 -10.783   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.275 -10.806   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.065  -9.484   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.814 -10.830   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.315  -8.139   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       3.566  -6.794   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       5.105  -6.817   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.645  -6.841   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.395  -8.186   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       8.144  -9.531   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       8.935  -8.209   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.185  -6.864   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.725  -6.888   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.265  -6.911   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.014  -8.256   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      12.764  -9.601   0.000  0.00  0.00           H+0
HETATM   22  O   UNK     0      13.554  -8.280   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.344  -6.958   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.595  -5.613   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.884  -6.981   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.224  -9.578   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.934 -11.090   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.663 -10.127   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.858  -9.155   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.907 -11.647   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.684  -9.555   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      10.434 -10.900   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0       8.894 -10.876   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.354 -10.853   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.605  -9.508   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.742 -11.042   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.775  -8.116   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0       3.525  -9.461   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0       1.061 -10.670   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.468 -10.485   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       1.666 -12.086   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.105  -5.454   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.577  -5.001   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.977  -4.407   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   37   42                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   37   39                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   35                                             
CONECT    9    8                                                            
CONECT   10    8   11   12   37                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   35                                             
CONECT   15   14                                                            
CONECT   16   14   17   18   31                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   20   27   28   31                                             
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   16   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    8   14   36                                             
CONECT   36   35                                                            
CONECT   37   10    2    5   38                                             
CONECT   38   37                                                            
CONECT   39    5   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    2   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
3a-Acetoxy-20(29)-lupene-23,28-dioate	Generator
3a-Acetoxy-20(29)-lupene-23,28-dioic acid	Generator
3alpha-Acetoxy-20(29)-lupene-23,28-dioate	Generator
3Α-acetoxy-20(29)-lupene-23,28-dioate	Generator
3Α-acetoxy-20(29)-lupene-23,28-dioic acid	Generator

Chemical Formula

C₃₂H₄₈O₆

Average Mass

528.7300 Da

Monoisotopic Mass

528.34509 Da

IUPAC Name

(1R,2R,5S,8R,9R,10R,13R,14R,17R,18S,19R)-17-(acetyloxy)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5,18-dicarboxylic acid

Traditional Name

(1R,2R,5S,8R,9R,10R,13R,14R,17R,18S,19R)-17-(acetyloxy)-1,2,14,18-tetramethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5,18-dicarboxylic acid

CAS Registry Number

83725-41-1

SMILES

[H][C@]1(CC[C@@]2(CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5(C)CC[C@@]([H])(OC(C)=O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]34C)[C@@]12[H])C(O)=O)C(C)=C

InChI Identifier

InChI=1S/C32H48O6/c1-18(2)20-10-15-32(27(36)37)17-16-29(5)21(25(20)32)8-9-22-28(4)13-12-24(38-19(3)33)31(7,26(34)35)23(28)11-14-30(22,29)6/h20-25H,1,8-17H2,2-7H3,(H,34,35)(H,36,37)/t20-,21+,22+,23+,24+,25+,28+,29+,30+,31-,32-/m0/s1

InChI Key

JVQNCWJJEYAODC-ZESURFQCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
18-hydroxysteroid
18-oxosteroid
Oxosteroid
Hydroxysteroid
15-hydroxysteroid
Steroid
Tricarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.27	ChemAxon
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	143.49 m³·mol⁻¹	ChemAxon
Polarizability	59.74 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8753478

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10578094

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3alpha-Acetoxy-20(29)-lupene-23,28-dioic acid (NP0137687)

MOL for NP0137687 (3alpha-Acetoxy-20(29)-lupene-23,28-dioic acid)

3D MOL for NP0137687 (3alpha-Acetoxy-20(29)-lupene-23,28-dioic acid)

3D SDF for NP0137687 (3alpha-Acetoxy-20(29)-lupene-23,28-dioic acid)

3D-SDF for NP0137687 (3alpha-Acetoxy-20(29)-lupene-23,28-dioic acid)

PDB for NP0137687 (3alpha-Acetoxy-20(29)-lupene-23,28-dioic acid)

3D PDB for NP0137687 (3alpha-Acetoxy-20(29)-lupene-23,28-dioic acid)

SMILES for NP0137687 (3alpha-Acetoxy-20(29)-lupene-23,28-dioic acid)

INCHI for NP0137687 (3alpha-Acetoxy-20(29)-lupene-23,28-dioic acid)

Structure for NP0137687 (3alpha-Acetoxy-20(29)-lupene-23,28-dioic acid)

3D Structure for NP0137687 (3alpha-Acetoxy-20(29)-lupene-23,28-dioic acid)