NP-MRD: Showing NP-Card for butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}oxane-2-carboxylate (NP0244002)

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Record Information

Version

2.0

Created at

2022-09-07 04:40:47 UTC

Updated at

2022-09-07 04:40:47 UTC

NP-MRD ID

NP0244002

Secondary Accession Numbers

None

Natural Product Identification

Common Name

butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}oxane-2-carboxylate

Description

Butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}oxane-2-carboxylate is found in Ilex pernyi. Butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004261512442D          

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M  END


  Mrv1533004261512442D          

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M  END
> <DATABASE_ID>
NP0244002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)C(O)CC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H74O16/c1-8-9-18-58-38(56)37-34(53)33(52)36(55)40(61-37)60-29-13-14-42(4)27(43(29,5)21-48)12-15-45(7)28(42)11-10-24-30-23(3)22(2)25(49)19-46(30,17-16-44(24,45)6)41(57)62-39-35(54)32(51)31(50)26(20-47)59-39/h10,22-23,25-37,39-40,47-55H,8-9,11-21H2,1-7H3

> <INCHI_KEY>
CVZPKUIWIBGEJB-UHFFFAOYSA-N

> <FORMULA>
C46H74O16

> <MOLECULAR_WEIGHT>
883.082

> <EXACT_MASS>
882.497686303

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.57852262122664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylate

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
1.7434333256666639

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.397874818659119

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88418198794827

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8382019074729934

> <JCHEM_POLAR_SURFACE_AREA>
262.35999999999996

> <JCHEM_REFRACTIVITY>
220.41980000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      14.424 -11.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.654  -9.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.424  -8.566   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.654  -7.232   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.516   4.771   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.596   4.771   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -0.206   8.772   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.206   6.105   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.334   6.105   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      12.757   4.366   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   61                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   57                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   53                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   22                                             
CONECT   16   15                                                            
CONECT   17   15   18   53                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   37                                             
CONECT   21   20                                                            
CONECT   22   20   15   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27   34                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   26   35   39                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   20   25   38                                             
CONECT   38   37                                                            
CONECT   39   34   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   51                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   42   52                                                  
CONECT   52   51                                                            
CONECT   53   17   12   54   55                                             
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   10   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59    8   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  136    0
END

View in JSmol

Synonyms

Value	Source
Butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylic acid	Generator

Chemical Formula

C₄₆H₇₄O₁₆

Average Mass

883.0820 Da

Monoisotopic Mass

882.49769 Da

IUPAC Name

butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5C(C)C(C)C(O)CC5(CCC43C)C(=O)OC3OC(CO)C(O)C(O)C3O)C2(C)CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C46H74O16/c1-8-9-18-58-38(56)37-34(53)33(52)36(55)40(61-37)60-29-13-14-42(4)27(43(29,5)21-48)12-15-45(7)28(42)11-10-24-30-23(3)22(2)25(49)19-46(30,17-16-44(24,45)6)41(57)62-39-35(54)32(51)31(50)26(20-47)59-39/h10,22-23,25-37,39-40,47-55H,8-9,11-21H2,1-7H3

InChI Key

CVZPKUIWIBGEJB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ilex pernyi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.46	ALOGPS
logP	1.74	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	262.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	220.42 m³·mol⁻¹	ChemAxon
Polarizability	95.58 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}oxane-2-carboxylate (NP0244002)

MOL for NP0244002 (butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}oxane-2-carboxylate)

3D MOL for NP0244002 (butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}oxane-2-carboxylate)

3D SDF for NP0244002 (butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}oxane-2-carboxylate)

3D-SDF for NP0244002 (butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}oxane-2-carboxylate)

PDB for NP0244002 (butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}oxane-2-carboxylate)

3D PDB for NP0244002 (butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}oxane-2-carboxylate)

SMILES for NP0244002 (butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}oxane-2-carboxylate)

INCHI for NP0244002 (butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}oxane-2-carboxylate)

Structure for NP0244002 (butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}oxane-2-carboxylate)

3D Structure for NP0244002 (butyl 3,4,5-trihydroxy-6-{[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-8a-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picen-3-yl]oxy}oxane-2-carboxylate)