NP-MRD: Showing NP-Card for Methyl 3b-hydroxy-13(18)-oleanen-28-oate (NP0336193)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 05:09:13 UTC

Updated at

2024-09-11 05:09:13 UTC

NP-MRD ID

NP0336193

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methyl 3b-hydroxy-13(18)-oleanen-28-oate

Description

Based on a literature review very few articles have been published on Methyl 3b-hydroxy-13(18)-oleanen-28-oate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307412D          

 37 41  0  0  0  0            999 V2000
    2.3745    4.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468   -2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324    1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    2.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    2.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758   -1.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    4.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758   -2.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -2.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    2.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21  1  1  0  0  0  0
 22 10  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 12  1  0  0  0  0
 25 11  1  0  0  0  0
 26 13  1  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30  6  1  0  0  0  0
 30 14  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31  7  1  0  0  0  0
 31 17  1  0  0  0  0
 31 22  1  0  0  0  0
 32  8  1  0  0  0  0
 32 15  1  0  0  0  0
 32 25  1  0  0  0  0
 32 31  1  0  0  0  0
 33 18  1  0  0  0  0
 33 19  1  0  0  0  0
 33 23  1  0  0  0  0
 33 27  1  0  0  0  0
 34 21  2  0  0  0  0
 35 27  2  0  0  0  0
 36  9  1  0  0  0  0
 36 27  1  0  0  0  0
 37 21  1  0  0  0  0
 37 26  1  0  0  0  0
M  END


  Mrv2104 05262307412D          

 37 41  0  0  0  0            999 V2000
    2.3745    4.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9027   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3724    0.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468   -2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324    1.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    2.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    2.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324   -0.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758   -1.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9468    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    1.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    2.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0903    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8034    1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2324    0.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    4.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3758   -2.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -2.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    2.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 21  1  1  0  0  0  0
 22 10  1  0  0  0  0
 23 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 12  1  0  0  0  0
 25 11  1  0  0  0  0
 26 13  1  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 24  1  0  0  0  0
 29 26  1  0  0  0  0
 30  6  1  0  0  0  0
 30 14  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  1  0  0  0  0
 31  7  1  0  0  0  0
 31 17  1  0  0  0  0
 31 22  1  0  0  0  0
 32  8  1  0  0  0  0
 32 15  1  0  0  0  0
 32 25  1  0  0  0  0
 32 31  1  0  0  0  0
 33 18  1  0  0  0  0
 33 19  1  0  0  0  0
 33 23  1  0  0  0  0
 33 27  1  0  0  0  0
 34 21  2  0  0  0  0
 35 27  2  0  0  0  0
 36  9  1  0  0  0  0
 36 27  1  0  0  0  0
 37 21  1  0  0  0  0
 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336193

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12CCC(C)(C)CC1=C1CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h24-26H,10-20H2,1-9H3

> <INCHI_KEY>
VNBZCSKDIGCTNO-UHFFFAOYNA-N

> <FORMULA>
C33H52O4

> <MOLECULAR_WEIGHT>
512.775

> <EXACT_MASS>
512.386560154

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
61.66160376346869

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate

> <JCHEM_LOGP>
7.1381950750000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7705281123474

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
147.27849999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       4.432   7.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.618  -0.188   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.628   1.527   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.906   1.713   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.916   3.427   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.433   3.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.774   1.521   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.353  -0.618   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.101  -5.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.101   2.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.767   3.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.766   0.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.766   5.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.100   4.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.100   0.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.102  -1.460   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.767  -1.460   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.768  -2.230   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.101  -2.230   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.768   0.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.099   7.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.101   0.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.434   0.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.766   2.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.433   2.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.432   4.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.434  -3.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.102   0.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.432   3.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.100   3.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.767   0.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.433   0.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.434  -1.460   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.765   7.780   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.768  -3.770   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.101  -3.770   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       3.099   5.470   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   28                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
CONECT    9   36                                                            
CONECT   10   11   22                                                       
CONECT   11   10   25                                                       
CONECT   12   15   24                                                       
CONECT   13   14   26                                                       
CONECT   14   13   30                                                       
CONECT   15   12   32                                                       
CONECT   16   18   28                                                       
CONECT   17   19   31                                                       
CONECT   18   16   33                                                       
CONECT   19   17   33                                                       
CONECT   20   23   28                                                       
CONECT   21    1   34   37                                                  
CONECT   22   10   23   31                                                  
CONECT   23   20   22   33                                                  
CONECT   24   12   29   30                                                  
CONECT   25   11   30   32                                                  
CONECT   26   13   29   37                                                  
CONECT   27   33   35   36                                                  
CONECT   28    2    3   16   20                                             
CONECT   29    4    5   24   26                                             
CONECT   30    6   14   24   25                                             
CONECT   31    7   17   22   32                                             
CONECT   32    8   15   25   31                                             
CONECT   33   18   19   23   27                                             
CONECT   34   21                                                            
CONECT   35   27                                                            
CONECT   36    9   27                                                       
CONECT   37   21   26                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3b-hydroxy-13(18)-oleanen-28-Oic acid	Generator

Chemical Formula

C₃₃H₅₂O₄

Average Mass

512.7750 Da

Monoisotopic Mass

512.38656 Da

IUPAC Name

methyl 10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylate

Traditional Name

methyl 10-(acetyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C12CCC(C)(C)CC1=C1CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)CC2

InChI Identifier

InChI=1/C33H52O4/c1-21(34)37-26-13-14-30(6)24(29(26,4)5)12-15-32(8)25(30)11-10-22-23-20-28(2,3)16-18-33(23,27(35)36-9)19-17-31(22,32)7/h24-26H,10-20H2,1-9H3

InChI Key

VNBZCSKDIGCTNO-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	7.14	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	147.28 m³·mol⁻¹	ChemAxon
Polarizability	61.66 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

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

Not Available

Showing NP-Card for Methyl 3b-hydroxy-13(18)-oleanen-28-oate (NP0336193)

MOL for NP0336193 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

3D MOL for NP0336193 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

3D SDF for NP0336193 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

3D-SDF for NP0336193 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

PDB for NP0336193 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

3D PDB for NP0336193 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

SMILES for NP0336193 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

INCHI for NP0336193 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

Structure for NP0336193 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)

3D Structure for NP0336193 (Methyl 3b-hydroxy-13(18)-oleanen-28-oate)