NP-MRD: Showing NP-Card for 19-nor-16alpha-acetoxy-10beta-hydroxyasclepin (NP0037523)

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Record Information

Version

2.0

Created at

2021-06-20 20:25:43 UTC

Updated at

2021-06-30 00:09:46 UTC

NP-MRD ID

NP0037523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-nor-16alpha-acetoxy-10beta-hydroxyasclepin

Provided By

JEOL Database JEOL Logo

Description

16Alpha-Acetoxy-10beta-hydroxy-19-norasclepin belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. 19-nor-16alpha-acetoxy-10beta-hydroxyasclepin is found in Asclepias curassavica. 19-nor-16alpha-acetoxy-10beta-hydroxyasclepin was first documented in 2008 (Warashina, T., et al.). Based on a literature review very few articles have been published on 16alpha-Acetoxy-10beta-hydroxy-19-norasclepin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122253D          

 88 94  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122253D          

 88 94  0  0  0  0            999 V2000
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 33 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C3=C([H])C(=O)OC3([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]3([H])O[C@]4([H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]4(O[H])O[C@]3([H])C([H])([H])[C@]12O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O12/c1-15-9-25(42-17(3)34)32(38)28(40-15)43-22-11-19-5-6-21-20(30(19,36)12-23(22)44-32)7-8-29(4)27(18-10-26(35)39-14-18)24(41-16(2)33)13-31(21,29)37/h10,15,19-25,27-28,36-38H,5-9,11-14H2,1-4H3/t15-,19+,20+,21-,22-,23-,24-,25+,27+,28+,29-,30-,31+,32+/m1/s1

> <INCHI_KEY>
GTDWVHHOYGPTHH-AWNWBXKYSA-N

> <FORMULA>
C32H44O12

> <MOLECULAR_WEIGHT>
620.692

> <EXACT_MASS>
620.283276857

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.53059135157164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9-(acetyloxy)-10,14,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-20-yl acetate

> <ALOGPS_LOGP>
1.16

> <JCHEM_LOGP>
0.8993906393333314

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.427179285906892

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.818404030598937

> <JCHEM_PKA_STRONGEST_BASIC>
-3.128643844469715

> <JCHEM_POLAR_SURFACE_AREA>
167.28

> <JCHEM_REFRACTIVITY>
149.5931

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9-(acetyloxy)-10,14,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-20-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 94  0  0  0  0  0  0  0  0999 V2000
   -5.4770   -2.9581    2.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613   -2.3123    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130   -2.9148   -0.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890   -0.9647    0.8571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9427   -0.1790   -0.3421 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1862    1.2426    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3869    2.2013   -0.9969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6203    3.6217   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140    2.2119   -1.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494    0.9448   -2.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7940    1.0820   -3.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    1.2334   -2.4706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4081    1.4084   -3.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    1.5412   -2.5752 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0827    1.7558   -3.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707    1.9412   -2.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    0.7648   -1.7513 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4182    0.5379   -0.8105 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7156   -0.6199    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -0.3934    0.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605   -0.1778    0.0532 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6352   -1.5320   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975    0.4424    0.9552 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7866   -0.1296    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3684   -0.9713    1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6987   -1.2729    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4934   -2.0308    1.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8841   -0.5990   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7254    0.1936   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303    1.9795    0.7053 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1500    2.7059    1.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864    2.9631    2.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9533    3.7233    3.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4156    2.6266    2.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    2.2152   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9788    0.9293   -0.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0471    0.9632   -1.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    0.3266   -1.6327 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2604   -0.8409   -2.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1350    0.1325   -0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    0.0137   -1.5610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5294   -0.1071   -0.6524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7733   -0.2320   -1.3735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7683   -1.4685   -2.0971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709   -4.0432    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1996   -2.6146    2.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8661   -0.5495   -0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0561    1.2521    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279    1.5563    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2451    1.8978   -1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5157    3.6826    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    3.9837    0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7396    4.3059   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7832    0.7092   -3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    2.1411   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    2.2994   -4.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3468    0.5659   -4.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    2.4417   -1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929    0.9084   -4.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169    2.6446   -4.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    2.8799   -2.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    2.0531   -3.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -0.1272   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    1.4434   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -1.5722   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -0.7213    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -1.2489    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8478    0.4685    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8290   -1.9217   -1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394   -2.2839    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5180   -1.4679   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227    0.2663    2.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9859   -1.3947    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0274    1.2438   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3437   -0.0891   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2055    2.3697    0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803    4.6735    3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    3.9325    4.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    3.1249    4.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.4189    0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666    3.0984   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662    0.2973   -2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0499   -0.7813   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    0.9611   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768   -0.9035   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1875   -2.1563   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
 41 40  1  0
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 33 80  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.477  -2.958   2.073  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.761  -2.312   0.754  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.013  -2.915  -0.280  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.689  -0.965   0.857  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.943  -0.179  -0.342  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.186   1.243   0.165  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.387   2.201  -0.997  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.620   3.622  -0.501  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.214   2.212  -1.802  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.949   0.945  -2.412  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.794   1.082  -3.262  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.610   1.233  -2.471  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.408   1.408  -3.393  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.114   1.541  -2.575  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.083   1.756  -3.508  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.371   1.941  -2.712  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.633   0.765  -1.751  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.418   0.538  -0.811  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.716  -0.620   0.159  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.004  -0.393   0.947  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.261  -0.178   0.053  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.635  -1.532  -0.583  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.397   0.442   0.955  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.787  -0.130   0.806  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.368  -0.971   1.662  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.699  -1.273   1.141  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.493  -2.031   1.666  0.00  0.00           O+0
HETATM   28  O   UNK     0       8.884  -0.599  -0.023  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.725   0.194  -0.297  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.330   1.980   0.705  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.150   2.706   1.934  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.286   2.963   2.638  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.953   3.723   3.885  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.416   2.627   2.315  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.099   2.215  -0.175  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.979   0.929  -0.998  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.047   0.963  -1.954  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.107   0.327  -1.633  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.260  -0.841  -2.449  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.135   0.133  -0.739  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.422   0.014  -1.561  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.529  -0.107  -0.652  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.773  -0.232  -1.373  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.768  -1.468  -2.097  0.00  0.00           O+0
HETATM   45  H   UNK     0      -5.571  -4.043   1.973  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.200  -2.615   2.818  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.457  -2.722   2.389  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.866  -0.550  -0.808  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.056   1.252   0.834  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.328   1.556   0.775  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.245   1.898  -1.609  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.516   3.683   0.125  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.762   3.984   0.076  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.740   4.306  -1.348  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.783   0.709  -3.085  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.721   2.141  -1.862  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.558   2.299  -4.016  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.347   0.566  -4.095  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.213   2.442  -1.951  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.193   0.908  -4.196  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.917   2.645  -4.129  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.302   2.880  -2.150  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.204   2.053  -3.416  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.734  -0.127  -2.387  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.275   1.443  -0.205  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.772  -1.572  -0.379  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.901  -0.721   0.884  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.168  -1.249   1.615  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.848   0.469   1.608  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.829  -1.922  -1.212  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.839  -2.284   0.188  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.518  -1.468  -1.224  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.123   0.266   2.006  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.986  -1.395   2.573  0.00  0.00           H+0
HETATM   75  H   UNK     0       8.027   1.244  -0.308  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.344  -0.089  -1.280  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.205   2.370   0.174  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.480   4.673   3.625  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.873   3.933   4.439  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.294   3.125   4.518  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.215   2.419   0.438  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.267   3.098  -0.802  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.866   0.297  -2.642  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.170  -1.633  -1.891  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.050  -0.781  -0.139  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.227   0.961  -0.025  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.377  -0.904  -2.162  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.188  -2.156  -1.544  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   43   48                                             
CONECT    6    7    5   49   50                                             
CONECT    7    6    9    8   51                                             
CONECT    8    7   52   53   54                                             
CONECT    9    7   10                                                       
CONECT   10   55   11    9   43                                             
CONECT   11   10   12                                                       
CONECT   12   13   11   41   56                                             
CONECT   13   12   14   57   58                                             
CONECT   14   13   38   15   59                                             
CONECT   15   14   16   60   61                                             
CONECT   16   15   17   62   63                                             
CONECT   17   64   16   18   36                                             
CONECT   18   38   17   19   65                                             
CONECT   19   18   20   66   67                                             
CONECT   20   21   19   68   69                                             
CONECT   21   23   22   20   36                                             
CONECT   22   21   70   71   72                                             
CONECT   23   30   21   24   73                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26   74                                                  
CONECT   26   25   28   27                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   24   75   76                                             
CONECT   30   35   23   31   77                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   78   79   80                                             
CONECT   34   32                                                            
CONECT   35   36   30   81   82                                             
CONECT   36   35   37   17   21                                             
CONECT   37   36   83                                                       
CONECT   38   40   14   18   39                                             
CONECT   39   38   84                                                       
CONECT   40   41   38   85   86                                             
CONECT   41   40   87   42   12                                             
CONECT   42   43   41                                                       
CONECT   43   42   44    5   10                                             
CONECT   44   43   88                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    8                                                            
CONECT   54    8                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   20                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   25                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   37                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   40                                                            
CONECT   87   41                                                            
CONECT   88   44                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  188    0
END

RDKit          3D

88 94  0  0  0  0  0  0  0  0999 V2000
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   -6.3869    2.2013   -0.9969 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 45  1  0
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  1 47  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
M  END

View in JSmol

Synonyms

Value	Source
16a-Acetoxy-10b-hydroxy-19-norasclepin	Generator
16Α-acetoxy-10β-hydroxy-19-norasclepin	Generator

Chemical Formula

C₃₂H₄₄O₁₂

Average Mass

620.6920 Da

Monoisotopic Mass

620.28328 Da

IUPAC Name

(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9-(acetyloxy)-10,14,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-20-yl acetate

Traditional Name

(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9-(acetyloxy)-10,14,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosan-20-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(C3=C([H])C(=O)OC3([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[C@@]3([H])O[C@]4([H])O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]4(O[H])O[C@]3([H])C([H])([H])[C@]12O[H]

InChI Identifier

InChI=1S/C32H44O12/c1-15-9-25(42-17(3)34)32(38)28(40-15)43-22-11-19-5-6-21-20(30(19,36)12-23(22)44-32)7-8-29(4)27(18-10-26(35)39-14-18)24(41-16(2)33)13-31(21,29)37/h10,15,19-25,27-28,36-38H,5-9,11-14H2,1-4H3/t15-,19+,20+,21-,22-,23-,24-,25+,27+,28+,29-,30-,31+,32+/m1/s1

InChI Key

GTDWVHHOYGPTHH-AWNWBXKYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N at 35 C, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Asclepias curassavica	JEOL database	Warashina, T., et al, Chem. Pharm. Bull. 56, 1159 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Steroid ester
Estrane-skeleton
10-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
Tricarboxylic acid or derivatives
Para-dioxane
2-furanone
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Lactone
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
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	1.16	ALOGPS
logP	0.9	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	6.82	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	167.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	149.59 m³·mol⁻¹	ChemAxon
Polarizability	65.53 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9810590

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11635846

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Warashina, T., et al. (2008). Warashina, T., et al, Chem. Pharm. Bull. 56, 1159 (2008). Chem. Pharm. Bull..

Showing NP-Card for 19-nor-16alpha-acetoxy-10beta-hydroxyasclepin (NP0037523)

MOL for NP0037523 (19-nor-16alpha-acetoxy-10beta-hydroxyasclepin)

3D MOL for NP0037523 (19-nor-16alpha-acetoxy-10beta-hydroxyasclepin)

3D SDF for NP0037523 (19-nor-16alpha-acetoxy-10beta-hydroxyasclepin)

3D-SDF for NP0037523 (19-nor-16alpha-acetoxy-10beta-hydroxyasclepin)

PDB for NP0037523 (19-nor-16alpha-acetoxy-10beta-hydroxyasclepin)

3D PDB for NP0037523 (19-nor-16alpha-acetoxy-10beta-hydroxyasclepin)

SMILES for NP0037523 (19-nor-16alpha-acetoxy-10beta-hydroxyasclepin)

INCHI for NP0037523 (19-nor-16alpha-acetoxy-10beta-hydroxyasclepin)

Structure for NP0037523 (19-nor-16alpha-acetoxy-10beta-hydroxyasclepin)

3D Structure for NP0037523 (19-nor-16alpha-acetoxy-10beta-hydroxyasclepin)