NP-MRD: Showing NP-Card for 2-[(2s,5s)-5-[(1s,3ar,3br,5ar,7e,9ar,9br,11ar)-7-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]-5-methyloxolan-2-yl]propan-2-ol (NP0254116)

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Record Information

Version

2.0

Created at

2022-09-07 18:10:36 UTC

Updated at

2022-09-07 18:10:36 UTC

NP-MRD ID

NP0254116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2s,5s)-5-[(1s,3ar,3br,5ar,7e,9ar,9br,11ar)-7-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]-5-methyloxolan-2-yl]propan-2-ol

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
   -6.3433    3.4124    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8917    2.2899   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4594    2.8869   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9489    1.6998    0.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8059    1.3380   -0.4976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3256    0.3083   -1.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2122   -0.7442   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0186   -0.6512    0.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1728   -1.4574    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7623   -1.2636    0.6665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7782   -2.7412    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -3.0651   -0.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -1.9560    0.3797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4817   -2.1756    1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -0.7598    0.0810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9334    0.4702    0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    0.6938    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -0.5516    0.5840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8077   -0.3674    0.4096 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2441    0.2348   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    0.5940    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528    0.7601    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -0.3903    1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7480   -0.2620    0.7886 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602    0.9230    0.8540 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465    1.7509   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442    1.3983   -1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8762    2.1681   -2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    3.3382   -2.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375    4.1430   -3.8193 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.0277    3.8547   -4.8585 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    5.2914   -3.7928 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.2886    3.6948   -1.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685    2.9133   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0134    3.3733    0.7667 N   0  0  0  0  0  4  0  0  0  0  0  0
    8.1756    4.6019    0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5486    2.5391    1.6777 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.8874   -1.7098    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117   -2.4539    2.2847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -2.4889   -0.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -1.7076    0.7078 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0185   -2.7076   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5447   -2.9106   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631   -1.6564   -0.2553 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4557   -1.1971   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2186    0.6576    0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1489    4.1819    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9846    3.1017    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5527    3.9316    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0273    3.7968   -1.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6267    3.0688   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0803    2.0729   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7849    1.4568    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0225    1.9414   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2542   -0.1233   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791    0.6757   -2.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3573   -0.3274   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5442   -1.7183   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0098   -0.8297    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206   -2.2378    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243   -2.0027    1.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7277   -1.1333    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423   -2.9907   -0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -3.3750    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279   -4.0551    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -3.1082   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -1.2450    2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -2.8410    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5704   -2.7039    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419   -0.6857   -1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138    0.5785    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647    1.3456    0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514    1.2974   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    1.3745    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188   -0.8983    1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    1.0234   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974   -0.4813   -1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    0.7665   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    0.2626    2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608    1.5982    1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029    1.6537    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0199    1.0093    2.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    1.1721    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2798    0.4717   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    1.8390   -3.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8769    4.6037   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -3.1018    2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636   -1.7556    3.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1050   -3.0696    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263   -3.5812    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961   -2.1638   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7421   -2.2985    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187   -2.0747    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943   -3.6852   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984   -2.4825   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -3.4758   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3054   -3.6040    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365   -0.1530   -1.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -1.8130   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373   -1.3265   -2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 46  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 33  1  0
 33 34  2  0
 34 35  1  0
 35 37  1  0
 35 36  2  0
 29 30  1  0
 30 32  1  0
 30 31  2  0
 23 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 46  5  1  0
 15 10  1  0
 44 18  1  0
 44 13  1  0
 41 19  1  0
 34 26  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  5 54  1  6
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  1
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 14 67  1  0
 14 68  1  0
 14 69  1  0
 15 70  1  6
 16 71  1  0
 16 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  1
 20 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 25 83  1  0
 27 84  1  0
 28 85  1  0
 33 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  1
 42 94  1  0
 42 95  1  0
 43 96  1  0
 43 97  1  0
 45 98  1  0
 45 99  1  0
 45100  1  0
M  CHG  4  30   1  32  -1  35   1  37  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₄N₄O₆

Average Mass

638.8500 Da

Monoisotopic Mass

638.40434 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

Not Available

InChI Key

PHIXSVWGVTWPSQ-VEVJCKSASA-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

Not Available

Chemical Taxonomy

Classification

Not classified

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

Not Available

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(2s,5s)-5-[(1s,3ar,3br,5ar,7e,9ar,9br,11ar)-7-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]-5-methyloxolan-2-yl]propan-2-ol (NP0254116)

MOL for NP0254116 (2-[(2s,5s)-5-[(1s,3ar,3br,5ar,7e,9ar,9br,11ar)-7-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]-5-methyloxolan-2-yl]propan-2-ol)

3D MOL for NP0254116 (2-[(2s,5s)-5-[(1s,3ar,3br,5ar,7e,9ar,9br,11ar)-7-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]-5-methyloxolan-2-yl]propan-2-ol)

3D SDF for NP0254116 (2-[(2s,5s)-5-[(1s,3ar,3br,5ar,7e,9ar,9br,11ar)-7-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]-5-methyloxolan-2-yl]propan-2-ol)

3D-SDF for NP0254116 (2-[(2s,5s)-5-[(1s,3ar,3br,5ar,7e,9ar,9br,11ar)-7-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]-5-methyloxolan-2-yl]propan-2-ol)

PDB for NP0254116 (2-[(2s,5s)-5-[(1s,3ar,3br,5ar,7e,9ar,9br,11ar)-7-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]-5-methyloxolan-2-yl]propan-2-ol)

3D PDB for NP0254116 (2-[(2s,5s)-5-[(1s,3ar,3br,5ar,7e,9ar,9br,11ar)-7-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]-5-methyloxolan-2-yl]propan-2-ol)

SMILES for NP0254116 (2-[(2s,5s)-5-[(1s,3ar,3br,5ar,7e,9ar,9br,11ar)-7-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]-5-methyloxolan-2-yl]propan-2-ol)

INCHI for NP0254116 (2-[(2s,5s)-5-[(1s,3ar,3br,5ar,7e,9ar,9br,11ar)-7-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]-5-methyloxolan-2-yl]propan-2-ol)

Structure for NP0254116 (2-[(2s,5s)-5-[(1s,3ar,3br,5ar,7e,9ar,9br,11ar)-7-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]-5-methyloxolan-2-yl]propan-2-ol)

3D Structure for NP0254116 (2-[(2s,5s)-5-[(1s,3ar,3br,5ar,7e,9ar,9br,11ar)-7-[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]-3a,3b,6,6,9a-pentamethyl-dodecahydrocyclopenta[a]phenanthren-1-yl]-5-methyloxolan-2-yl]propan-2-ol)