NP-MRD: Showing NP-Card for (3s,4ar,6ar,6bs,8s,8as,10r,12as,14ar,14br)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate (NP0203931)

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Record Information

Version

2.0

Created at

2022-09-04 23:30:50 UTC

Updated at

2022-09-04 23:30:50 UTC

NP-MRD ID

NP0203931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4ar,6ar,6bs,8s,8as,10r,12as,14ar,14br)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate

Description

3Beta,21alpha-Bis(palmitoyloxy)oleana-12-ene-16beta-ol 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 3beta,21alpha-Bis(palmitoyloxy)oleana-12-ene-16beta-ol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052201302D          

 67 71  0  0  1  0            999 V2000
  -12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 65 67  1  0  0  0  0
M  END


  Mrv1652309052201302D          

 67 71  0  0  1  0            999 V2000
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 65 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0203931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)[C@@H](C[C@]4(C)[C@@H](O)C[C@@]32C)OC(=O)CCCCCCCCCCCCCCC)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C62H110O5/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-55(64)66-53-42-43-59(7)50(58(53,5)6)41-44-61(9)51(59)40-39-48-49-45-57(3,4)54(47-60(49,8)52(63)46-62(48,61)10)67-56(65)38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h39,49-54,63H,11-38,40-47H2,1-10H3/t49-,50-,51+,52-,53-,54+,59-,60-,61+,62+/m0/s1

> <INCHI_KEY>
UHRRODFOVZPZBZ-ZBTQWCMBSA-N

> <FORMULA>
C62H110O5

> <MOLECULAR_WEIGHT>
935.557

> <EXACT_MASS>
934.835326642

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
124.18188230131432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bS,8S,8aS,10R,12aS,14aR,14bR)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate

> <JCHEM_LOGP>
18.783626505

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.659263154547922

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9478382962007377

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
282.12109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,6bS,8S,8aS,10R,12aS,14aR,14bR)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -22.673 -20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.339 -20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.339 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -20.005 -17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.005 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -18.672 -15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.338 -13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.324   6.570   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.344   6.570   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.096  -0.476   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -8.613  -3.670   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -10.059  -3.670   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   65                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   29                                             
CONECT   23   22                                                            
CONECT   24   22   25   65                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   63                                             
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   63                                                  
CONECT   33   32   34   58                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39   57                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   38   58                                                       
CONECT   58   57   33   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   32   27   64                                             
CONECT   64   63                                                            
CONECT   65   24   19   66   67                                             
CONECT   66   65                                                            
CONECT   67   65                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  142    0
END

View in JSmol

Synonyms

Value	Source
3b,21a-Bis(palmitoyloxy)oleana-12-ene-16b-ol	Generator
3Β,21α-bis(palmitoyloxy)oleana-12-ene-16β-ol	Generator

Chemical Formula

C₆₂H₁₁₀O₅

Average Mass

935.5570 Da

Monoisotopic Mass

934.83533 Da

IUPAC Name

(3S,4aR,6aR,6bS,8S,8aS,10R,12aS,14aR,14bR)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate

Traditional Name

(3S,4aR,6aR,6bS,8S,8aS,10R,12aS,14aR,14bR)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4CC(C)(C)[C@@H](C[C@]4(C)[C@@H](O)C[C@@]32C)OC(=O)CCCCCCCCCCCCCCC)C1(C)C

InChI Identifier

InChI=1S/C62H110O5/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-55(64)66-53-42-43-59(7)50(58(53,5)6)41-44-61(9)51(59)40-39-48-49-45-57(3,4)54(47-60(49,8)52(63)46-62(48,61)10)67-56(65)38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h39,49-54,63H,11-38,40-47H2,1-10H3/t49-,50-,51+,52-,53-,54+,59-,60-,61+,62+/m0/s1

InChI Key

UHRRODFOVZPZBZ-ZBTQWCMBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	18.78	ChemAxon
pKa (Strongest Acidic)	14.66	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	282.12 m³·mol⁻¹	ChemAxon
Polarizability	124.18 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	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

102102963

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4ar,6ar,6bs,8s,8as,10r,12as,14ar,14br)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate (NP0203931)

MOL for NP0203931 ((3s,4ar,6ar,6bs,8s,8as,10r,12as,14ar,14br)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate)

3D MOL for NP0203931 ((3s,4ar,6ar,6bs,8s,8as,10r,12as,14ar,14br)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate)

3D SDF for NP0203931 ((3s,4ar,6ar,6bs,8s,8as,10r,12as,14ar,14br)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate)

3D-SDF for NP0203931 ((3s,4ar,6ar,6bs,8s,8as,10r,12as,14ar,14br)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate)

PDB for NP0203931 ((3s,4ar,6ar,6bs,8s,8as,10r,12as,14ar,14br)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate)

3D PDB for NP0203931 ((3s,4ar,6ar,6bs,8s,8as,10r,12as,14ar,14br)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate)

SMILES for NP0203931 ((3s,4ar,6ar,6bs,8s,8as,10r,12as,14ar,14br)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate)

INCHI for NP0203931 ((3s,4ar,6ar,6bs,8s,8as,10r,12as,14ar,14br)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate)

Structure for NP0203931 ((3s,4ar,6ar,6bs,8s,8as,10r,12as,14ar,14br)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate)

3D Structure for NP0203931 ((3s,4ar,6ar,6bs,8s,8as,10r,12as,14ar,14br)-10-(hexadecanoyloxy)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl hexadecanoate)