NP-MRD: Showing NP-Card for 29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate (NP0301560)

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Record Information

Version

2.0

Created at

2022-09-10 14:36:45 UTC

Updated at

2022-09-10 14:36:45 UTC

NP-MRD ID

NP0301560

Secondary Accession Numbers

None

Natural Product Identification

Common Name

29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate

Description

29-(Dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate is found in Pittosporum tobira. 29-(Dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171503452D          

 72 71  0  0  0  0            999 V2000
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M  END


  Mrv1533004171503452D          

 72 71  0  0  0  0            999 V2000
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 34 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 39 37  1  4  0  0  0
 39 40  2  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 44 42  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
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 52 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 32 71  1  0  0  0  0
 28 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301560

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OC(CC(C)=O)CC(C)(C)C(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C)CC(CC(C)=O)OC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C64H100O8/c1-13-15-17-19-21-23-25-27-29-41-61(69)71-57(47-55(7)65)49-63(9,10)59(67)45-43-53(5)39-33-37-51(3)35-31-32-36-52(4)38-34-40-54(6)44-46-60(68)64(11,12)50-58(48-56(8)66)72-62(70)42-30-28-26-24-22-20-18-16-14-2/h31-40,43-46,57-58H,13-30,41-42,47-50H2,1-12H3

> <INCHI_KEY>
YBROMIZOJXNWSO-UHFFFAOYSA-N

> <FORMULA>
C64H100O8

> <MOLECULAR_WEIGHT>
997.496

> <EXACT_MASS>
996.74182018

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
172

> <JCHEM_AVERAGE_POLARIZABILITY>
125.1661040526873

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate

> <ALOGPS_LOGP>
9.31

> <JCHEM_LOGP>
17.918695898000003

> <ALOGPS_LOGS>
-7.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.98658679532774

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.384527277351374

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5848541209916975

> <JCHEM_POLAR_SURFACE_AREA>
120.88000000000002

> <JCHEM_REFRACTIVITY>
310.23560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
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HETATM    4  C   UNK     0     -16.457 -12.582   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.124 -13.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.124 -14.892   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.790 -15.662   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.790 -17.202   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.456 -17.972   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.456 -19.512   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.123 -20.282   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.123 -21.822   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -12.456 -22.592   0.000  0.00  0.00           O+0
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HETATM   19  C   UNK     0      -8.455 -24.902   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.455 -20.282   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.122 -19.512   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.352 -20.845   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.892 -18.178   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.788 -18.742   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.454 -19.512   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.788 -17.202   0.000  0.00  0.00           C+0
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HETATM   29  C   UNK     0      -3.120 -14.122   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.120 -12.582   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.787 -11.812   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.787 -10.272   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.453  -9.502   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.453  -7.962   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.881  -7.192   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.881  -5.652   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.214  -4.882   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.548  -5.652   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.214  -3.342   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.548  -2.572   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.548  -1.032   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.882  -0.262   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.215  -1.032   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.882   1.278   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.215   2.048   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.215   3.588   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.882   4.358   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.549   4.358   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.319   3.025   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.779   5.692   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.883   5.128   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.549   7.438   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.549   8.978   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.215   9.748   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.883   9.748   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.216   7.438   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      11.550   5.128   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -3.120  -9.502   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -5.788 -14.122   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   72                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   71                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   52   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69                                                            
CONECT   71   32                                                            
CONECT   72   28                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  142    0
END

View in JSmol

Synonyms

Value	Source
29-(Dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoic acid	Generator

Chemical Formula

C₆₄H₁₀₀O₈

Average Mass

997.4960 Da

Monoisotopic Mass

996.74182 Da

IUPAC Name

29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate

Traditional Name

29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC(CC(C)=O)CC(C)(C)C(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)C(C)(C)CC(CC(C)=O)OC(=O)CCCCCCCCCCC

InChI Identifier

InChI=1S/C64H100O8/c1-13-15-17-19-21-23-25-27-29-41-61(69)71-57(47-55(7)65)49-63(9,10)59(67)45-43-53(5)39-33-37-51(3)35-31-32-36-52(4)38-34-40-54(6)44-46-60(68)64(11,12)50-58(48-56(8)66)72-62(70)42-30-28-26-24-22-20-18-16-14-2/h31-40,43-46,57-58H,13-30,41-42,47-50H2,1-12H3

InChI Key

YBROMIZOJXNWSO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pittosporum tobira	LOTUS Database	35616633

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 alcohol ester
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	9.31	ALOGPS
logP	17.92	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	18.38	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	120.88 Å²	ChemAxon
Rotatable Bond Count	44	ChemAxon
Refractivity	310.24 m³·mol⁻¹	ChemAxon
Polarizability	125.17 Å³	ChemAxon
Number of Rings	0	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

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 29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate (NP0301560)

MOL for NP0301560 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

3D MOL for NP0301560 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

3D SDF for NP0301560 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

3D-SDF for NP0301560 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

PDB for NP0301560 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

3D PDB for NP0301560 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

SMILES for NP0301560 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

INCHI for NP0301560 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

Structure for NP0301560 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)

3D Structure for NP0301560 (29-(dodecanoyloxy)-6,6,10,14,19,23,27,27-octamethyl-2,7,26,31-tetraoxodotriaconta-8,10,12,14,16,18,20,22,24-nonaen-4-yl dodecanoate)