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Showing NP-Card for 7,11-Dioxolanost-8-en-3-yl acetate (NP0340128)

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Record Information
Version2.0
Created at2024-09-12 01:39:39 UTC
Updated at2024-09-12 01:39:39 UTC
NP-MRD IDNP0340128
Secondary Accession NumbersNone
Natural Product Identification
Common Name7,11-Dioxolanost-8-en-3-yl acetate
Description7,11-Dioxolanost-8-en-3-yl acetate 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 7,11-Dioxolanost-8-en-3-yl acetate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0340128 (7,11-Dioxolanost-8-en-3-yl acetate)


  Mrv2104 05272304112D          

 36 39  0  0  0  0            999 V2000
   -4.8525    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    3.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    3.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327   -0.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    4.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    1.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 11  1  0  0  0  0
 20  3  1  0  0  0  0
 20 12  1  0  0  0  0
 21  4  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 26 14  1  0  0  0  0
 27 24  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  2  0  0  0  0
 29  5  1  0  0  0  0
 29  6  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30  7  1  0  0  0  0
 30 15  1  0  0  0  0
 30 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31  8  1  0  0  0  0
 31 16  1  0  0  0  0
 31 28  1  0  0  0  0
 32  9  1  0  0  0  0
 32 18  1  0  0  0  0
 32 22  1  0  0  0  0
 32 31  1  0  0  0  0
 33 21  2  0  0  0  0
 34 23  2  0  0  0  0
 35 24  2  0  0  0  0
 36 21  1  0  0  0  0
 36 26  1  0  0  0  0
M  END
Download

3D MOL for NP0340128 (7,11-Dioxolanost-8-en-3-yl acetate)

Download
3D SDF for NP0340128 (7,11-Dioxolanost-8-en-3-yl acetate)

  Mrv2104 05272304112D          

 36 39  0  0  0  0            999 V2000
   -4.8525    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    2.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2249    3.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795    3.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708    0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    3.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2802    2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    3.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    2.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6089    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7327   -0.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441    4.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298    1.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 11  1  0  0  0  0
 20  3  1  0  0  0  0
 20 12  1  0  0  0  0
 21  4  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 17  1  0  0  0  0
 26 14  1  0  0  0  0
 27 24  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  2  0  0  0  0
 29  5  1  0  0  0  0
 29  6  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30  7  1  0  0  0  0
 30 15  1  0  0  0  0
 30 25  1  0  0  0  0
 30 27  1  0  0  0  0
 31  8  1  0  0  0  0
 31 16  1  0  0  0  0
 31 28  1  0  0  0  0
 32  9  1  0  0  0  0
 32 18  1  0  0  0  0
 32 22  1  0  0  0  0
 32 31  1  0  0  0  0
 33 21  2  0  0  0  0
 34 23  2  0  0  0  0
 35 24  2  0  0  0  0
 36 21  1  0  0  0  0
 36 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0340128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1/C32H50O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h19-20,22,25-26H,10-18H2,1-9H3

> <INCHI_KEY>
MMVITYGCRCBTDU-UHFFFAOYNA-N

> <FORMULA>
C32H50O4

> <MOLECULAR_WEIGHT>
498.748

> <EXACT_MASS>
498.37091009

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.35110042854161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3a,6,6,9a,11a-pentamethyl-1-(6-methylheptan-2-yl)-4,10-dioxo-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate

> <JCHEM_LOGP>
7.218810689999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.656641782594965

> <JCHEM_POLAR_SURFACE_AREA>
60.44

> <JCHEM_REFRACTIVITY>
144.23259999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3a,6,6,9a,11a-pentamethyl-1-(6-methylheptan-2-yl)-4,10-dioxo-1H,2H,3H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0340128 (7,11-Dioxolanost-8-en-3-yl acetate)
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PDB for NP0340128 (7,11-Dioxolanost-8-en-3-yl acetate)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -9.058   4.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.724   2.359   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.390   2.359   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.371   0.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.461   5.445   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.932   4.120   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.839   1.937   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.286   6.433   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.794   3.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.057   3.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.391   4.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.723   4.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.895   6.200   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.852   1.297   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.346   1.617   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.611   6.520   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.425   5.691   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.827   2.578   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.724   3.899   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.390   3.899   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.865   0.657   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.056   4.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.918   6.011   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.333   2.258   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.900   4.226   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.883   2.441   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.364   3.402   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.888   4.867   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.407   3.906   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.870   3.082   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.381   5.187   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.351   4.042   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.834  -0.488   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.442   7.476   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.809   0.793   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.389   2.121   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   29                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9   32                                                            
CONECT   10   11   12                                                       
CONECT   11   10   19                                                       
CONECT   12   10   20                                                       
CONECT   13   16   22                                                       
CONECT   14   15   26                                                       
CONECT   15   14   30                                                       
CONECT   16   13   31                                                       
CONECT   17   23   25                                                       
CONECT   18   24   32                                                       
CONECT   19    1    2   11                                                  
CONECT   20    3   12   22                                                  
CONECT   21    4   33   36                                                  
CONECT   22   13   20   32                                                  
CONECT   23   17   28   34                                                  
CONECT   24   18   27   35                                                  
CONECT   25   17   29   30                                                  
CONECT   26   14   29   36                                                  
CONECT   27   24   28   30                                                  
CONECT   28   23   27   31                                                  
CONECT   29    5    6   25   26                                             
CONECT   30    7   15   25   27                                             
CONECT   31    8   16   28   32                                             
CONECT   32    9   18   22   31                                             
CONECT   33   21                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   21   26                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

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3D PDB for NP0340128 (7,11-Dioxolanost-8-en-3-yl acetate)
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SMILES for NP0340128 (7,11-Dioxolanost-8-en-3-yl acetate)
CC(C)CCCC(C)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3=O
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INCHI for NP0340128 (7,11-Dioxolanost-8-en-3-yl acetate)
InChI=1/C32H50O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h19-20,22,25-26H,10-18H2,1-9H3
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View in JSmol
Synonyms
ValueSource
7,11-Dioxolanost-8-en-3-yl acetic acidGenerator
Chemical FormulaC32H50O4
Average Mass498.7480 Da
Monoisotopic Mass498.37091 Da
IUPAC Name3a,6,6,9a,11a-pentamethyl-1-(6-methylheptan-2-yl)-4,10-dioxo-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl acetate
Traditional Name3a,6,6,9a,11a-pentamethyl-1-(6-methylheptan-2-yl)-4,10-dioxo-1H,2H,3H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-7-yl acetate
CAS Registry NumberNot Available
SMILES
CC(C)CCCC(C)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3=O
InChI Identifier
InChI=1/C32H50O4/c1-19(2)11-10-12-20(3)22-13-16-31(8)28-23(34)17-25-29(5,6)26(36-21(4)33)14-15-30(25,7)27(28)24(35)18-32(22,31)9/h19-20,22,25-26H,10-18H2,1-9H3
InChI KeyMMVITYGCRCBTDU-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Steroid ester
    • 

  • 11-oxosteroid
    • 

  • Oxosteroid
    • 

  • 7-oxosteroid
    • 

  • Steroid
    • 

  • Cyclohexenone
    • 

  • Ketone
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.22ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.44 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity144.23 m³·mol⁻¹ChemAxon
Polarizability60.35 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References