NP-MRD: Showing NP-Card for 2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-6-methylheptan-3-yl acetate (NP0224080)

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Record Information

Version

2.0

Created at

2022-09-06 02:20:57 UTC

Updated at

2022-09-06 02:20:57 UTC

NP-MRD ID

NP0224080

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-6-methylheptan-3-yl acetate

Description

2,6-Bis(acetyloxy)-6-methyl-2-[4,5,11-tris(acetyloxy)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]heptan-3-yl acetate belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. 2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-6-methylheptan-3-yl acetate is found in Tinospora cordifolia. Based on a literature review very few articles have been published on 2,6-bis(acetyloxy)-6-methyl-2-[4,5,11-tris(acetyloxy)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-14-yl]heptan-3-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062204212D          

 52 55  0  0  0  0            999 V2000
   -2.8017   -2.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -2.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    2.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173   -0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924   -0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457    0.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889   -0.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403   -1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044   -1.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -1.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289   -2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -3.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    0.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 17 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 40  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 12 45  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END


  Mrv1652309062204212D          

 52 55  0  0  0  0            999 V2000
   -2.8017   -2.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3335   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -2.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0532   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2411   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7092   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -2.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1794    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459    1.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287    1.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523    2.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8018   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173   -0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924   -0.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457    0.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970   -0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1612    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841   -1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889   -0.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3403   -1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274   -2.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044   -1.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1906   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -1.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289   -2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -3.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9608   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4926    0.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2123    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7441    1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 17 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 40  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 12 45  1  0  0  0  0
  7 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0224080

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(CCC(C)(C)OC(C)=O)C(C)(OC(C)=O)C1CCC2(OC(C)=O)C3=CC(=O)C4CC(OC(C)=O)C(CC4(C)C3CCC12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O13/c1-21(40)47-31-19-29-30(46)18-28-27(36(29,9)20-32(31)48-22(2)41)12-16-37(10)33(13-17-39(28,37)52-26(6)45)38(11,51-25(5)44)34(49-23(3)42)14-15-35(7,8)50-24(4)43/h18,27,29,31-34H,12-17,19-20H2,1-11H3

> <INCHI_KEY>
HNFXHLSAYHJBHJ-UHFFFAOYSA-N

> <FORMULA>
C39H56O13

> <MOLECULAR_WEIGHT>
732.864

> <EXACT_MASS>
732.372091863

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.02129122069988

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-bis(acetyloxy)-6-methyl-2-[4,5,11-tris(acetyloxy)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptan-3-yl acetate

> <JCHEM_LOGP>
3.256614666666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.92426504630391

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9096191157376925

> <JCHEM_POLAR_SURFACE_AREA>
174.87

> <JCHEM_REFRACTIVITY>
183.78480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,6-bis(acetyloxy)-6-methyl-2-[4,5,11-tris(acetyloxy)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-14-yl]heptan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.230  -4.708   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.222  -3.531   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.738  -3.802   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.699  -2.082   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.183  -1.811   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.191  -2.988   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.675  -2.717   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.682  -3.895   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.205  -5.343   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.834  -3.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.357  -2.175   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.365  -0.998   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.888   0.451   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.404   0.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.396  -0.456   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.068   0.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.936  -0.506   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.881   0.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.665   1.655   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.826   1.926   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.246   3.352   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.720   3.563   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.191   4.568   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.097  -0.235   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.523   0.345   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.739  -0.600   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.165  -0.020   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.746  -1.446   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.585   1.407   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.592   0.561   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.808  -0.385   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.234   0.196   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.597  -1.910   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.886  -1.761   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.102  -2.706   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.891  -4.231   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.528  -2.126   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.364  -1.985   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.089  -2.849   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.873  -1.904   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.504  -3.399   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.615  -4.466   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.094  -4.038   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.246  -5.962   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.151  -1.269   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.628   0.179   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.144  -0.092   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.660  -0.363   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.653   0.815   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.130   2.263   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.122   3.440   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.614   2.534   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   48                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   45                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   40                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   40                                             
CONECT   16   15                                                            
CONECT   17   15   18   38                                                  
CONECT   18   17   19   20   24                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   24   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   17   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   11   15   41                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   12    7   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47    5   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Value	Source
2,6-Bis(acetyloxy)-6-methyl-2-[4,5,11-tris(acetyloxy)-2,15-dimethyl-8-oxotetracyclo[8.7.0.0,.0,]heptadec-9-en-14-yl]heptan-3-yl acetic acid	Generator

Chemical Formula

C₃₉H₅₆O₁₃

Average Mass

732.8640 Da

Monoisotopic Mass

732.37209 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC(CCC(C)(C)OC(C)=O)C(C)(OC(C)=O)C1CCC2(OC(C)=O)C3=CC(=O)C4CC(OC(C)=O)C(CC4(C)C3CCC12C)OC(C)=O

InChI Identifier

InChI=1S/C39H56O13/c1-21(40)47-31-19-29-30(46)18-28-27(36(29,9)20-32(31)48-22(2)41)12-16-37(10)33(13-17-39(28,37)52-26(6)45)38(11,51-25(5)44)34(49-23(3)42)14-15-35(7,8)50-24(4)43/h18,27,29,31-34H,12-17,19-20H2,1-11H3

InChI Key

HNFXHLSAYHJBHJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tinospora cordifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Cholestane-skeleton
Ecdysteroid
Bile acid, alcohol, or derivatives
Steroid ester
Hexacarboxylic acid or derivatives
6-oxosteroid
Oxosteroid
Delta-7-steroid
Cyclohexenone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
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

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

163028747

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-6-methylheptan-3-yl acetate (NP0224080)

MOL for NP0224080 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-6-methylheptan-3-yl acetate)

3D MOL for NP0224080 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-6-methylheptan-3-yl acetate)

3D SDF for NP0224080 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-6-methylheptan-3-yl acetate)

3D-SDF for NP0224080 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-6-methylheptan-3-yl acetate)

PDB for NP0224080 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-6-methylheptan-3-yl acetate)

3D PDB for NP0224080 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-6-methylheptan-3-yl acetate)

SMILES for NP0224080 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-6-methylheptan-3-yl acetate)

INCHI for NP0224080 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-6-methylheptan-3-yl acetate)

Structure for NP0224080 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-6-methylheptan-3-yl acetate)

3D Structure for NP0224080 (2-[3a,7,8-tris(acetyloxy)-9a,11a-dimethyl-5-oxo-1h,2h,3h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2,6-bis(acetyloxy)-6-methylheptan-3-yl acetate)