NP-MRD: Showing NP-Card for 29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene (NP0331540)

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Record Information

Version

2.0

Created at

2023-03-17 17:24:47 UTC

Updated at

2024-09-03 04:16:04 UTC

NP-MRD ID

NP0331540

Natural Product DOI

https://doi.org/10.57994/0516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene

Description

29-Nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene belongs to the class of organic compounds known as vitamin d and derivatives. Vitamin D and derivatives are compounds containing a secosteroid backbone, usually secoergostane or secocholestane. Based on a literature review very few articles have been published on 29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303172318242D          

 42 45  0  0  1  0            999 V2000
    1.9106   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -2.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  2  0  0  0  0
  2 10  1  1  0  0  0
 11  2  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 20 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 23 40  1  0  0  0  0
 40 41  2  0  0  0  0
 32 42  2  0  0  0  0
M  END


  Mrv1652303172318242D          

 42 45  0  0  1  0            999 V2000
    1.9106   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274   -2.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5486   -0.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7019   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  2  0  0  0  0
  2 10  1  1  0  0  0
 11  2  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 20 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 23 40  1  0  0  0  0
 40 41  2  0  0  0  0
 32 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1([C@H](OC(C)=O)[C@H](O)[C@@]2(C)[C@]3([H])CCC4=C(C)C(=O)[C@@H](O)C[C@@]4([H])[C@]3(C)C(=O)C[C@]12C)[C@@](C)(O)C(=O)\C=C\C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O8/c1-15(2)9-12-22(34)31(8,38)26-25(39-17(4)32)27(37)30(7)21-11-10-18-16(3)24(36)20(33)13-19(18)29(21,6)23(35)14-28(26,30)5/h9,12,15,19-21,25-27,33,37-38H,10-11,13-14H2,1-8H3/b12-9+/t19-,20+,21-,25+,26+,27+,28-,29+,30-,31+/m1/s1

> <INCHI_KEY>
SNCZTDZJORZCTF-DQSAABEESA-N

> <FORMULA>
C31H44O8

> <MOLECULAR_WEIGHT>
544.685

> <EXACT_MASS>
544.303618377

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.03637429810986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,10S,11S,12R,13S,14R,15R)-4,12-dihydroxy-14-[(2R,4E)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-1,6,11,15-tetramethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-13-yl acetate

> <JCHEM_LOGP>
3.1855911326666657

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.35166861085716

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.756607971650674

> <JCHEM_PKA_STRONGEST_BASIC>
-3.368998203228509

> <JCHEM_POLAR_SURFACE_AREA>
138.2

> <JCHEM_REFRACTIVITY>
145.827

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,10S,11S,12R,13S,14R,15R)-4,12-dihydroxy-14-[(2R,4E)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-1,6,11,15-tetramethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAR-23         0                                  
HETATM    1  O   UNK     0       3.566  -4.918   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.837  -7.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.731  -5.442   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.375  -3.804   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.740  -6.447   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.417  -8.505   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.998  -6.808   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       4.215  -4.357   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.580  -1.129   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.132  -0.605   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.757  -0.136   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.624  -0.764   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.159  -1.754   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       8.783  -4.426   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.377  -0.716   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      10.822  -2.707   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10   11                                             
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3                                                            
CONECT   10    2                                                            
CONECT   11    2   12   13   21                                             
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24   25                                             
CONECT   21   20   11   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   40                                                       
CONECT   24   20                                                            
CONECT   25   20   26   27   38                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   36                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   42                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   29   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   25   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   23   41                                                  
CONECT   41   40                                                            
CONECT   42   32                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄O₈

Average Mass

544.6850 Da

Monoisotopic Mass

544.30362 Da

IUPAC Name

(1S,2R,4S,10S,11S,12R,13S,14R,15R)-4,12-dihydroxy-14-[(2R,4E)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-1,6,11,15-tetramethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-13-yl acetate

Traditional Name

(1S,2R,4S,10S,11S,12R,13S,14R,15R)-4,12-dihydroxy-14-[(2R,4E)-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-1,6,11,15-tetramethyl-5,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-13-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@@]1([C@H](OC(C)=O)[C@H](O)[C@@]2(C)[C@]3([H])CCC4=C(C)C(=O)[C@@H](O)C[C@@]4([H])[C@]3(C)C(=O)C[C@]12C)[C@@](C)(O)C(=O)\C=C\C(C)C

InChI Identifier

InChI=1S/C31H44O8/c1-15(2)9-12-22(34)31(8,38)26-25(39-17(4)32)27(37)30(7)21-11-10-18-16(3)24(36)20(33)13-19(18)29(21,6)23(35)14-28(26,30)5/h9,12,15,19-21,25-27,33,37-38H,10-11,13-14H2,1-8H3/b12-9+/t19-,20+,21-,25+,26+,27+,28-,29+,30-,31+/m1/s1

InChI Key

SNCZTDZJORZCTF-DQSAABEESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C6D6, experimental)	toussaintgnaore@gmail.com	Not Available	Not Available	2023-03-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C6D6, experimental)	toussaintgnaore@gmail.com	Not Available	Not Available	2023-03-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	toussaintgnaore@gmail.com	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	toussaintgnaore@gmail.com	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	toussaintgnaore@gmail.com	Not Available	Not Available	2023-03-17	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Vitamin D and derivatives

Direct Parent

Vitamin D and derivatives

Alternative Parents

Substituents

Triterpenoid
22-oxosteroid
21-oxosteroid
Steroid ester
20-hydroxysteroid
14-alpha-methylsteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
15-hydroxysteroid
2-hydroxysteroid
3-oxosteroid
3-oxo-delta-4-steroid
Delta-4-steroid
Fatty alcohol ester
Cyclohexenone
Alpha-branched alpha,beta-unsaturated-ketone
Acyloin
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Cyclic alcohol
Alpha-hydroxy ketone
Acryloyl-group
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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
logP	3.19	ChemAxon
pKa (Strongest Acidic)	12.76	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	145.83 m³·mol⁻¹	ChemAxon
Polarizability	60.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DOI: 10.1016/j.fitote.2023.105471

Showing NP-Card for 29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene (NP0331540)

MOL for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)

3D MOL for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)

3D SDF for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)

3D-SDF for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)

PDB for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)

3D PDB for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)

SMILES for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)

INCHI for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)

Structure for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)

3D Structure for NP0331540 (29-nor-2β,15α,20β-trihydroxy-16α-acetyl-3,1,22-trioxo-cucurbita-4,23-diene)