NP-MRD: Showing NP-Card for 3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid (NP0197188)

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Record Information

Version

2.0

Created at

2022-09-04 15:24:22 UTC

Updated at

2022-09-04 15:24:22 UTC

NP-MRD ID

NP0197188

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid

Description

3-{[(1R,2R,5R,7R,10R,11S,14R,15S,16R)-16-(acetyloxy)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-3-oxopropanoic acid belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. 3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid is found in Betula nana. Based on a literature review very few articles have been published on 3-{[(1R,2R,5R,7R,10R,11S,14R,15S,16R)-16-(acetyloxy)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-3-oxopropanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217242D          

 43 47  0  0  1  0            999 V2000
    3.3449   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024   -4.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706   -4.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146   -4.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949   -5.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070   -5.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630   -5.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8418   -3.5132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9249   -2.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6478   -1.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6864   -1.2184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4789   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -0.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -1.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    0.0000 C   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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
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 37 38  1  0  0  0  0
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 33 41  1  1  0  0  0
 32 42  1  0  0  0  0
  5 42  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
   -3.8638    3.1274   -2.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    2.5270   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442    3.0121   -0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053    1.4540   -1.3331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    0.8902   -0.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9072   -0.0287   -0.1265 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3658    0.3393   -0.2001 C   0  0  1  0  0  0  0  0  0  0  0  0
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 16 60  1  0
 19 61  1  0
 21 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 22 67  1  0
 23 68  1  1
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  6
 33 84  1  1
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  1
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
M  END


  Mrv1652309042217242D          

 43 47  0  0  1  0            999 V2000
    3.3449   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2525    0.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024   -4.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706   -4.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7146   -4.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949   -5.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070   -5.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630   -5.7911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9702   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6478   -1.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864   -1.2184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4789   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -0.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4061   -1.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    0.0000 C   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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 36 41  1  0  0  0  0
 33 41  1  1  0  0  0
 32 42  1  0  0  0  0
  5 42  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0197188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](OC(=O)CC(O)=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@H]([C@@H]3CC[C@@H](O3)C(C)(C)O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O8/c1-20(36)41-27-18-24-32(6)15-14-25(43-29(39)19-28(37)38)30(2,3)23(32)13-16-33(24,7)34(8)17-12-21(35(27,34)9)22-10-11-26(42-22)31(4,5)40/h21-27,40H,10-19H2,1-9H3,(H,37,38)/t21-,22-,23-,24+,25+,26+,27+,32-,33+,34-,35+/m0/s1

> <INCHI_KEY>
NKTTWQUNRUHARF-UGCOTDCNSA-N

> <FORMULA>
C35H56O8

> <MOLECULAR_WEIGHT>
604.825

> <EXACT_MASS>
604.397518763

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
67.68035102069817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1R,2R,5R,7R,10R,11S,14R,15S,16R)-16-(acetyloxy)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3-oxopropanoic acid

> <JCHEM_LOGP>
5.425106014999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.32603433955057

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2945393632418485

> <JCHEM_PKA_STRONGEST_BASIC>
-3.093592579898247

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
160.48040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,2R,5R,7R,10R,11S,14R,15S,16R)-16-(acetyloxy)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.244  -1.307   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.728  -1.036   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.205   0.413   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.735  -2.213   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.885  -7.913   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.892  -9.091   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.400  -8.184   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.924  -9.633   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.440  -9.904   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      13.931 -10.810   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.312  -7.735   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.678  -7.823   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.209  -2.193   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.065  -1.329   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.281  -2.274   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.761  -1.846   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.240  -1.418   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.189  -3.326   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.332  -0.367   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -0.758  -3.723   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   26                                                  
CONECT    8    7    9   10   23                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   12   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20    8   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    7   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29   30   42                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   42                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   36   33                                                       
CONECT   42   32    5   28   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Value	Source
3-{[(1R,2R,5R,7R,10R,11S,14R,15S,16R)-16-(acetyloxy)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-3-oxopropanoate	Generator

Chemical Formula

C₃₅H₅₆O₈

Average Mass

604.8250 Da

Monoisotopic Mass

604.39752 Da

IUPAC Name

3-{[(1R,2R,5R,7R,10R,11S,14R,15S,16R)-16-(acetyloxy)-14-[(2S,5R)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-2,6,6,10,11,15-hexamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3-oxopropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@@H](OC(=O)CC(O)=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)CC[C@@H]([C@@H]3CC[C@@H](O3)C(C)(C)O)[C@]12C

InChI Identifier

InChI=1S/C35H56O8/c1-20(36)41-27-18-24-32(6)15-14-25(43-29(39)19-28(37)38)30(2,3)23(32)13-16-33(24,7)34(8)17-12-21(35(27,34)9)22-10-11-26(42-22)31(4,5)40/h21-27,40H,10-19H2,1-9H3,(H,37,38)/t21-,22-,23-,24+,25+,26+,27+,32-,33+,34-,35+/m0/s1

InChI Key

NKTTWQUNRUHARF-UGCOTDCNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Betula nana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
14-alpha-methylsteroid
Terpene glycoside
Sesquiterpenoid
Pinguisane sesquiterpenoid
Tricarboxylic acid or derivatives
1,3-dicarbonyl compound
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	5.43	ChemAxon
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	160.48 m³·mol⁻¹	ChemAxon
Polarizability	67.68 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

163073188

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid (NP0197188)

MOL for NP0197188 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D MOL for NP0197188 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D SDF for NP0197188 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D-SDF for NP0197188 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

PDB for NP0197188 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D PDB for NP0197188 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

SMILES for NP0197188 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

INCHI for NP0197188 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

Structure for NP0197188 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)

3D Structure for NP0197188 (3-{[(1r,3as,3br,5ar,7r,9ar,9br,11r,11as)-11-(acetyloxy)-1-[(2s,5r)-5-(2-hydroxypropan-2-yl)oxolan-2-yl]-3a,3b,6,6,9a,11a-hexamethyl-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-oxopropanoic acid)