NP-MRD: Showing NP-Card for (1s,2s,3as,3bs,5ar,6r,7s,9r,9as,9bs,10r,11as)-9-(acetyloxy)-1-[(1s)-1-(dimethylamino)ethyl]-2,6-dihydroxy-7-[(3s)-3-isopropyl-2-oxoazetidin-1-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3-methylbutanoate (NP0288359)

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Record Information

Version

2.0

Created at

2022-09-09 18:01:50 UTC

Updated at

2022-09-09 18:01:50 UTC

NP-MRD ID

NP0288359

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3as,3bs,5ar,6r,7s,9r,9as,9bs,10r,11as)-9-(acetyloxy)-1-[(1s)-1-(dimethylamino)ethyl]-2,6-dihydroxy-7-[(3s)-3-isopropyl-2-oxoazetidin-1-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3-methylbutanoate

Description

CHEMBL2087201 belongs to the class of organic compounds known as 16-hydroxysteroids. These are steroids carrying a hydroxyl group at the 16-position of the steroid backbone. (1s,2s,3as,3bs,5ar,6r,7s,9r,9as,9bs,10r,11as)-9-(acetyloxy)-1-[(1s)-1-(dimethylamino)ethyl]-2,6-dihydroxy-7-[(3s)-3-isopropyl-2-oxoazetidin-1-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3-methylbutanoate is found in Pachysandra terminalis. Based on a literature review very few articles have been published on CHEMBL2087201.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092220012D          

 45 49  0  0  1  0            999 V2000
    2.0745   -2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -1.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -0.3292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7270   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6700   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  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
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
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 10 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
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 26 32  1  0  0  0  0
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 32 33  1  6  0  0  0
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 34 35  1  0  0  0  0
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 37 38  2  0  0  0  0
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 40 42  1  0  0  0  0
 43 35  1  6  0  0  0
 21 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
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    2.4161    3.3535   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6350    0.9871   -0.1239 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10 14  1  0
 14 15  2  0
 43 35  1  0
 14  8  1  0
 26 32  1  0
 43 21  1  0
 44 18  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 40 95  1  0
 42 99  1  0
 42100  1  0
 42101  1  0
 39 93  1  0
 39 94  1  0
 35 92  1  6
 34 90  1  0
 34 91  1  0
 33 87  1  0
 33 88  1  0
 33 89  1  0
 22 71  1  1
 23 72  1  0
 23 73  1  0
 24 74  1  1
 25 75  1  0
 26 76  1  1
 27 77  1  1
 28 78  1  0
 28 79  1  0
 28 80  1  0
 30 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 31 86  1  0
 21 70  1  6
 20 68  1  0
 20 69  1  0
 19 66  1  0
 19 67  1  0
 18 65  1  1
 16 63  1  6
 17 64  1  0
  7 52  1  6
  6 50  1  0
  6 51  1  0
  5 49  1  1
  1 46  1  0
  1 47  1  0
  1 48  1  0
 45103  1  0
 45104  1  0
 45105  1  0
 43102  1  1
  9 53  1  0
  9 54  1  0
 10 55  1  1
 11 56  1  0
 12 57  1  0
 12 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
M  END


  Mrv1652309092220012D          

 45 49  0  0  1  0            999 V2000
    2.0745   -2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670   -3.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185   -2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -1.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -0.3292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7270   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2973    0.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9362   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2545   -1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264   -2.7946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327   -3.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091   -2.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2306   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -3.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -3.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594   -4.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   -4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    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
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 43 35  1  6  0  0  0
 21 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0288359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@H](O)[C@@H]2[C@H](C)N(C)C)[C@@H]2CC[C@H]3[C@@H](O)[C@H](C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12)N1C[C@H](C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H60N2O7/c1-18(2)13-30(41)45-28-16-35(7)25(14-27(40)31(35)20(5)37(9)10)22-11-12-24-33(42)26(38-17-23(19(3)4)34(38)43)15-29(44-21(6)39)36(24,8)32(22)28/h18-20,22-29,31-33,40,42H,11-17H2,1-10H3/t20-,22-,23+,24-,25-,26-,27-,28+,29+,31-,32+,33+,35-,36+/m0/s1

> <INCHI_KEY>
SUPKERYLYKAVRS-KIYBVETFSA-N

> <FORMULA>
C36H60N2O7

> <MOLECULAR_WEIGHT>
632.883

> <EXACT_MASS>
632.44005228

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
73.90687950362138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,5S,6R,7R,10S,11S,13S,14S,15S,17R)-3-(acetyloxy)-14-[(1S)-1-(dimethylamino)ethyl]-6,13-dihydroxy-2,15-dimethyl-5-[(3S)-2-oxo-3-(propan-2-yl)azetidin-1-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-yl 3-methylbutanoate

> <JCHEM_LOGP>
2.996633219333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.976516329624548

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.195652823986102

> <JCHEM_PKA_STRONGEST_BASIC>
9.770486088349235

> <JCHEM_POLAR_SURFACE_AREA>
116.61000000000001

> <JCHEM_REFRACTIVITY>
171.52310000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,5S,6R,7R,10S,11S,13S,14S,15S,17R)-3-(acetyloxy)-14-[(1S)-1-(dimethylamino)ethyl]-6,13-dihydroxy-5-[(3S)-3-isopropyl-2-oxoazetidin-1-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       3.872  -5.343   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.388  -5.614   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.912  -7.062   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.381  -4.437   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.303  -0.998   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.039  -1.878   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.159  -0.615   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.357  -0.343   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.880   1.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.350  -1.521   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.423   0.266   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.694   1.782   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.288   1.357   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.814  -0.572   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.883  -3.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.408  -3.579   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      13.303  -5.217   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      14.248  -6.432   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.777  -5.427   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.897  -4.708   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.420  -6.156   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.936  -6.427   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.428  -7.334   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.951  -8.782   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.467  -9.053   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.958  -9.959   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.374  -3.259   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   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10    8   15                                                  
CONECT   15   14                                                            
CONECT   16    7   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   44                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   43                                                  
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26   22   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   35   21   44                                                  
CONECT   44   43    5   18   45                                             
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀N₂O₇

Average Mass

632.8830 Da

Monoisotopic Mass

632.44005 Da

IUPAC Name

(1S,2S,3R,5S,6R,7R,10S,11S,13S,14S,15S,17R)-3-(acetyloxy)-14-[(1S)-1-(dimethylamino)ethyl]-6,13-dihydroxy-2,15-dimethyl-5-[(3S)-2-oxo-3-(propan-2-yl)azetidin-1-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-yl 3-methylbutanoate

Traditional Name

(1S,2S,3R,5S,6R,7R,10S,11S,13S,14S,15S,17R)-3-(acetyloxy)-14-[(1S)-1-(dimethylamino)ethyl]-6,13-dihydroxy-5-[(3S)-3-isopropyl-2-oxoazetidin-1-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@H](O)[C@@H]2[C@H](C)N(C)C)[C@@H]2CC[C@H]3[C@@H](O)[C@H](C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12)N1C[C@H](C(C)C)C1=O

InChI Identifier

InChI=1S/C36H60N2O7/c1-18(2)13-30(41)45-28-16-35(7)25(14-27(40)31(35)20(5)37(9)10)22-11-12-24-33(42)26(38-17-23(19(3)4)34(38)43)15-29(44-21(6)39)36(24,8)32(22)28/h18-20,22-29,31-33,40,42H,11-17H2,1-10H3/t20-,22-,23+,24-,25-,26-,27-,28+,29+,31-,32+,33+,35-,36+/m0/s1

InChI Key

SUPKERYLYKAVRS-KIYBVETFSA-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
Pachysandra terminalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 16-hydroxysteroids. These are steroids carrying a hydroxyl group at the 16-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

16-hydroxysteroids

Alternative Parents

Substituents

22-azasteroid
Steroid ester
Pregnane-skeleton
Pregnane-type alkaloid
Steroidal alkaloid
16-hydroxysteroid
16-beta-hydroxysteroid
Azasteroid
Monobactam
Alkaloid or derivatives
Dicarboxylic acid or derivatives
Beta-lactam
Cyclic alcohol
Tertiary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Azetidine
Carboxamide group
Carboxylic acid ester
Lactam
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Amine
Organonitrogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Organic nitrogen compound
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
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	3	ChemAxon
pKa (Strongest Acidic)	14.2	ChemAxon
pKa (Strongest Basic)	9.77	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	171.52 m³·mol⁻¹	ChemAxon
Polarizability	73.91 Å³	ChemAxon
Number of Rings	5	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

28524168

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70697321

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3as,3bs,5ar,6r,7s,9r,9as,9bs,10r,11as)-9-(acetyloxy)-1-[(1s)-1-(dimethylamino)ethyl]-2,6-dihydroxy-7-[(3s)-3-isopropyl-2-oxoazetidin-1-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3-methylbutanoate (NP0288359)

MOL for NP0288359 ((1s,2s,3as,3bs,5ar,6r,7s,9r,9as,9bs,10r,11as)-9-(acetyloxy)-1-[(1s)-1-(dimethylamino)ethyl]-2,6-dihydroxy-7-[(3s)-3-isopropyl-2-oxoazetidin-1-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3-methylbutanoate)

3D MOL for NP0288359 ((1s,2s,3as,3bs,5ar,6r,7s,9r,9as,9bs,10r,11as)-9-(acetyloxy)-1-[(1s)-1-(dimethylamino)ethyl]-2,6-dihydroxy-7-[(3s)-3-isopropyl-2-oxoazetidin-1-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3-methylbutanoate)

3D SDF for NP0288359 ((1s,2s,3as,3bs,5ar,6r,7s,9r,9as,9bs,10r,11as)-9-(acetyloxy)-1-[(1s)-1-(dimethylamino)ethyl]-2,6-dihydroxy-7-[(3s)-3-isopropyl-2-oxoazetidin-1-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3-methylbutanoate)

3D-SDF for NP0288359 ((1s,2s,3as,3bs,5ar,6r,7s,9r,9as,9bs,10r,11as)-9-(acetyloxy)-1-[(1s)-1-(dimethylamino)ethyl]-2,6-dihydroxy-7-[(3s)-3-isopropyl-2-oxoazetidin-1-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3-methylbutanoate)

PDB for NP0288359 ((1s,2s,3as,3bs,5ar,6r,7s,9r,9as,9bs,10r,11as)-9-(acetyloxy)-1-[(1s)-1-(dimethylamino)ethyl]-2,6-dihydroxy-7-[(3s)-3-isopropyl-2-oxoazetidin-1-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3-methylbutanoate)

3D PDB for NP0288359 ((1s,2s,3as,3bs,5ar,6r,7s,9r,9as,9bs,10r,11as)-9-(acetyloxy)-1-[(1s)-1-(dimethylamino)ethyl]-2,6-dihydroxy-7-[(3s)-3-isopropyl-2-oxoazetidin-1-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3-methylbutanoate)

SMILES for NP0288359 ((1s,2s,3as,3bs,5ar,6r,7s,9r,9as,9bs,10r,11as)-9-(acetyloxy)-1-[(1s)-1-(dimethylamino)ethyl]-2,6-dihydroxy-7-[(3s)-3-isopropyl-2-oxoazetidin-1-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3-methylbutanoate)

INCHI for NP0288359 ((1s,2s,3as,3bs,5ar,6r,7s,9r,9as,9bs,10r,11as)-9-(acetyloxy)-1-[(1s)-1-(dimethylamino)ethyl]-2,6-dihydroxy-7-[(3s)-3-isopropyl-2-oxoazetidin-1-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3-methylbutanoate)

Structure for NP0288359 ((1s,2s,3as,3bs,5ar,6r,7s,9r,9as,9bs,10r,11as)-9-(acetyloxy)-1-[(1s)-1-(dimethylamino)ethyl]-2,6-dihydroxy-7-[(3s)-3-isopropyl-2-oxoazetidin-1-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3-methylbutanoate)

3D Structure for NP0288359 ((1s,2s,3as,3bs,5ar,6r,7s,9r,9as,9bs,10r,11as)-9-(acetyloxy)-1-[(1s)-1-(dimethylamino)ethyl]-2,6-dihydroxy-7-[(3s)-3-isopropyl-2-oxoazetidin-1-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-10-yl 3-methylbutanoate)