NP-MRD: Showing NP-Card for (3s,4s,4ar,13bs)-11-[(3s,4s,4ar,13bs)-4-carboxy-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h-naphtho[2,1-b]carbazol-8-yl]-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h,8h-naphtho[2,1-b]carbazole-4-carboxylic acid (NP0190934)

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Record Information

Version

2.0

Created at

2022-09-04 07:42:26 UTC

Updated at

2022-09-04 07:42:26 UTC

NP-MRD ID

NP0190934

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4s,4ar,13bs)-11-[(3s,4s,4ar,13bs)-4-carboxy-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h-naphtho[2,1-b]carbazol-8-yl]-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h,8h-naphtho[2,1-b]carbazole-4-carboxylic acid

Description

(16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁶,²¹]Henicosa-1,3(11),4(9),5,7,12-hexaen-6-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁶,²¹]Henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group. Based on a literature review very few articles have been published on (16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁶,²¹]Henicosa-1,3(11),4(9),5,7,12-hexaen-6-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁶,²¹]Henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209422D          

 54 63  0  0  1  0            999 V2000
    1.6231   -5.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572   -5.3554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8683   -6.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -6.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523   -6.0215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3071   -6.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634   -5.2014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2866   -5.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -4.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -3.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526   -4.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914   -4.8683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3803   -4.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8009   -4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557   -3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -4.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -4.1872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392   -4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2456   -5.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980   -5.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -6.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1964   -7.2594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9801   -7.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6960   -7.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4091   -7.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064   -8.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -8.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774   -8.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -8.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   -9.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0332   -9.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505   -8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885   -8.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -7.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -8.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -9.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744  -10.2665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6952  -10.1829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5160  -10.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779  -10.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399  -11.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192  -11.6881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6811  -12.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364  -11.0191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8510  -11.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725  -10.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -9.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1207  -11.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376   -6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -5.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1326   -5.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779   -5.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120   -5.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 23 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 22 50  2  0  0  0  0
 50 51  1  0  0  0  0
 19 51  2  0  0  0  0
 51 52  1  0  0  0  0
 17 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 15 54  1  0  0  0  0
  2 54  1  0  0  0  0
M  END

     RDKit          3D

102111  0  0  0  0  0  0  0  0999 V2000
   -6.6948    1.1193    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3583    0.4026   -0.2161 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.5466    2.4203   -1.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7329    1.8402   -2.3449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6056    2.8545   -2.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5051    0.8955   -1.4554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3083    1.6308   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4811    0.1847   -2.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7109    0.2335   -2.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9323   -0.5527   -3.3955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5845   -0.1428   -0.9151 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2835   -1.2039   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4170   -2.4397   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9953   -2.0564    0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1286   -3.0513    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7912   -2.8371    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -3.6030    1.2404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -2.8872    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -3.2140    1.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -2.2532    1.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -0.9446    1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    0.0624    1.6465 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499    1.2146    2.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441    1.7658    3.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3667    2.9848    3.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    3.6923    3.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    3.1550    2.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2461    1.1887    1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5637    0.0407    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9673   -1.7991   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -1.5648   -1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -0.7794   -0.5390 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4965    0.5988   -0.5021 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3295    1.1948   -1.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2398    1.5686    0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7274    1.5983    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2460    0.2031    0.2164 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6244    0.2234   -0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868   -0.8097   -0.6590 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0976   -0.6780   -2.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0514   -2.1616   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423   -3.0338    0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4019   -2.5029   -0.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3011   -1.5491    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6619    3.5958   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7881    2.4777    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1758    2.1014   -0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4005   -0.6268   -4.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2070   -1.4744   -0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8191   -3.1061    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4483   -3.0113   -0.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4673   -4.0846    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8282   -4.6414    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -4.2322    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53102  1  0
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 49100  1  0
 31 81  1  0
 11 67  1  0
M  END


  Mrv1652309042209422D          

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    4.0332   -9.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505   -8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7093   -7.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -8.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -9.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744  -10.2665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6952  -10.1829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5160  -10.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779  -10.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8399  -11.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192  -11.6881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6811  -12.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364  -11.0191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8510  -11.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725  -10.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1207  -11.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376   -6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -5.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3779   -5.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7120   -5.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 23 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  1  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 22 50  2  0  0  0  0
 50 51  1  0  0  0  0
 19 51  2  0  0  0  0
 51 52  1  0  0  0  0
 17 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 15 54  1  0  0  0  0
  2 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190934

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CC[C@H](O)[C@](C)([C@@H]1CCC1=CC3=C(C=C21)C1=C(N3)C=CC(=C1)N1C2=C(C=CC=C2)C2=C1C=C1CC[C@@H]3[C@](C)(CC[C@H](O)[C@@]3(C)C(O)=O)C1=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H48N2O6/c1-43-17-15-39(49)45(3,41(51)52)37(43)13-9-24-19-34-29(22-31(24)43)28-21-26(11-12-33(28)47-34)48-35-8-6-5-7-27(35)30-23-32-25(20-36(30)48)10-14-38-44(32,2)18-16-40(50)46(38,4)42(53)54/h5-8,11-12,19-23,37-40,47,49-50H,9-10,13-18H2,1-4H3,(H,51,52)(H,53,54)/t37-,38-,39+,40+,43-,44-,45+,46+/m1/s1

> <INCHI_KEY>
NVGWZAXRZYXZCT-IPPPMHIGSA-N

> <FORMULA>
C46H48N2O6

> <MOLECULAR_WEIGHT>
724.898

> <EXACT_MASS>
724.351237274

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
84.29354140947524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{16,21}]henicosa-1,3(11),4(9),5,7,12-hexaen-6-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{16,21}]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid

> <JCHEM_LOGP>
8.689557465666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.914518343032143

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3085713986959036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0380438725671777

> <JCHEM_POLAR_SURFACE_AREA>
135.78

> <JCHEM_REFRACTIVITY>
217.3014000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{16,21}]henicosa-1,3(11),4(9),5,7,12-hexaen-6-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{16,21}]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       3.030 -10.906   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.787  -9.997   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.621 -11.528   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.212 -12.149   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.031 -11.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.440 -11.862   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.865  -9.709   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.402  -9.812   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.233  -8.214   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.121  -7.148   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.712  -7.784   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.544  -9.087   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.710  -7.556   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.119  -6.935   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.362  -7.844   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.771  -7.222   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.014  -8.131   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       7.521  -7.816   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       8.287  -9.152   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.792  -9.477   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.263 -10.944   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.229 -12.085   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.700 -13.551   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      11.163 -14.031   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.499 -13.266   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.830 -14.040   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.825 -15.580   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.489 -16.346   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.158 -15.571   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.692 -16.043   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.061 -17.447   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.529 -17.603   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.628 -16.354   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.259 -14.950   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.791 -14.794   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.095 -16.510   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.465 -17.915   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.366 -19.164   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.898 -19.008   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.430 -18.852   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.799 -20.257   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.168 -21.662   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.636 -21.818   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.005 -23.223   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.735 -20.569   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.455 -21.426   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.309 -19.987   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.099 -18.462   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.092 -20.931   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.723 -11.760   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.252 -10.293   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.848  -9.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.439 -10.284   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.196  -9.375   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12   54                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   12                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   54                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   52                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   51                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   50                                                  
CONECT   23   22   24   35                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30   23                                                  
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   32   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   38   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   22   51                                                       
CONECT   51   50   19   52                                                  
CONECT   52   51   17   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   15    2                                                  
MASTER        0    0    0    0    0    0    0    0   54    0  126    0
END

View in JSmol

Synonyms

Value	Source
(16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-Carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0,.0,.0,]henicosa-1,3(11),4(9),5,7,12-hexaen-6-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0,.0,.0,]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylate	Generator

Chemical Formula

C₄₆H₄₈N₂O₆

Average Mass

724.8980 Da

Monoisotopic Mass

724.35124 Da

IUPAC Name

(16R,17S,18S,21S)-10-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{16,21}]henicosa-1,3(11),4(9),5,7,12-hexaen-6-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{16,21}]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@H](O)[C@](C)([C@@H]1CCC1=CC3=C(C=C21)C1=C(N3)C=CC(=C1)N1C2=C(C=CC=C2)C2=C1C=C1CC[C@@H]3[C@](C)(CC[C@H](O)[C@@]3(C)C(O)=O)C1=C2)C(O)=O

InChI Identifier

InChI=1S/C46H48N2O6/c1-43-17-15-39(49)45(3,41(51)52)37(43)13-9-24-19-34-29(22-31(24)43)28-21-26(11-12-33(28)47-34)48-35-8-6-5-7-27(35)30-23-32-25(20-36(30)48)10-14-38-44(32,2)18-16-40(50)46(38,4)42(53)54/h5-8,11-12,19-23,37-40,47,49-50H,9-10,13-18H2,1-4H3,(H,51,52)(H,53,54)/t37-,38-,39+,40+,43-,44-,45+,46+/m1/s1

InChI Key

NVGWZAXRZYXZCT-IPPPMHIGSA-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

Description

Belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

Hydroxysteroids

Alternative Parents

Substituents

Diterpenoid
15-hydroxysteroid
Hydroxysteroid
Phenanthrene
Carbazole
Tetralin
Indole
Indole or derivatives
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Benzenoid
Substituted pyrrole
Cyclic alcohol
Heteroaromatic compound
Pyrrole
Secondary alcohol
Organoheterocyclic compound
Azacycle
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	8.69	ChemAxon
pKa (Strongest Acidic)	4.31	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	217.3 m³·mol⁻¹	ChemAxon
Polarizability	84.29 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	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

78437848

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73058386

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4s,4ar,13bs)-11-[(3s,4s,4ar,13bs)-4-carboxy-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h-naphtho[2,1-b]carbazol-8-yl]-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h,8h-naphtho[2,1-b]carbazole-4-carboxylic acid (NP0190934)

MOL for NP0190934 ((3s,4s,4ar,13bs)-11-[(3s,4s,4ar,13bs)-4-carboxy-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h-naphtho[2,1-b]carbazol-8-yl]-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h,8h-naphtho[2,1-b]carbazole-4-carboxylic acid)

3D MOL for NP0190934 ((3s,4s,4ar,13bs)-11-[(3s,4s,4ar,13bs)-4-carboxy-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h-naphtho[2,1-b]carbazol-8-yl]-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h,8h-naphtho[2,1-b]carbazole-4-carboxylic acid)

3D SDF for NP0190934 ((3s,4s,4ar,13bs)-11-[(3s,4s,4ar,13bs)-4-carboxy-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h-naphtho[2,1-b]carbazol-8-yl]-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h,8h-naphtho[2,1-b]carbazole-4-carboxylic acid)

3D-SDF for NP0190934 ((3s,4s,4ar,13bs)-11-[(3s,4s,4ar,13bs)-4-carboxy-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h-naphtho[2,1-b]carbazol-8-yl]-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h,8h-naphtho[2,1-b]carbazole-4-carboxylic acid)

PDB for NP0190934 ((3s,4s,4ar,13bs)-11-[(3s,4s,4ar,13bs)-4-carboxy-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h-naphtho[2,1-b]carbazol-8-yl]-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h,8h-naphtho[2,1-b]carbazole-4-carboxylic acid)

3D PDB for NP0190934 ((3s,4s,4ar,13bs)-11-[(3s,4s,4ar,13bs)-4-carboxy-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h-naphtho[2,1-b]carbazol-8-yl]-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h,8h-naphtho[2,1-b]carbazole-4-carboxylic acid)

SMILES for NP0190934 ((3s,4s,4ar,13bs)-11-[(3s,4s,4ar,13bs)-4-carboxy-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h-naphtho[2,1-b]carbazol-8-yl]-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h,8h-naphtho[2,1-b]carbazole-4-carboxylic acid)

INCHI for NP0190934 ((3s,4s,4ar,13bs)-11-[(3s,4s,4ar,13bs)-4-carboxy-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h-naphtho[2,1-b]carbazol-8-yl]-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h,8h-naphtho[2,1-b]carbazole-4-carboxylic acid)

Structure for NP0190934 ((3s,4s,4ar,13bs)-11-[(3s,4s,4ar,13bs)-4-carboxy-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h-naphtho[2,1-b]carbazol-8-yl]-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h,8h-naphtho[2,1-b]carbazole-4-carboxylic acid)

3D Structure for NP0190934 ((3s,4s,4ar,13bs)-11-[(3s,4s,4ar,13bs)-4-carboxy-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h-naphtho[2,1-b]carbazol-8-yl]-3-hydroxy-4,13b-dimethyl-1h,2h,3h,4ah,5h,6h,8h-naphtho[2,1-b]carbazole-4-carboxylic acid)