NP-MRD: Showing NP-Card for erythrophlesin C (NP0038339)

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Record Information

Version

2.0

Created at

2021-06-20 21:03:24 UTC

Updated at

2021-06-30 00:11:04 UTC

NP-MRD ID

NP0038339

Secondary Accession Numbers

None

Natural Product Identification

Common Name

erythrophlesin C

Provided By

JEOL Database JEOL Logo

Description

Methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-(2-{[(1S,2S,4aR,4bS,7E,8R,8aS,9R,10aS)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthren-2-yl]oxy}-2-oxoethylidene)-9-hydroxy-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. erythrophlesin C is found in Erythrophleum fordii and Erythrophleum succirubrum. erythrophlesin C was first documented in 2009 (Miyagawa, T., et al.). Based on a literature review very few articles have been published on methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-(2-{[(1S,2S,4aR,4bS,7E,8R,8aS,9R,10aS)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthren-2-yl]oxy}-2-oxoethylidene)-9-hydroxy-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123033D          

117122  0  0  0  0            999 V2000
   -2.7767    7.8874   -3.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    6.8095   -4.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    6.8761   -5.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    7.7675   -5.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    5.7441   -6.1500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9224    6.3402   -7.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    5.4418   -6.3949 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7963    4.7104   -5.2330 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0880    3.3976   -4.9130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4368    3.5431   -4.6434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6250    4.2184   -3.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    2.0979   -4.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4937    1.1317   -3.5990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1495   -0.2455   -3.6229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6331   -0.1035   -3.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -0.6309   -2.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366   -1.4090   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559   -2.3426   -0.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   -0.8779   -0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -1.4998    0.4037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3039   -2.7170   -0.0305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5302   -3.3364    1.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4063   -2.3310    1.8497 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5347   -1.9218    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -2.9891    3.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8324   -4.2664    2.8899 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3695   -4.9029    4.1716 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1668   -3.8999    4.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544   -4.0661    5.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355   -5.2754    4.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398   -5.3013    3.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -6.3028    5.9071 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414   -7.5343    5.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203   -6.2766    7.1914 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2698   -5.4986    8.2777 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5439   -6.0792    8.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -2.6186    5.3109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3863   -2.8882    6.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -1.9815    4.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0707   -0.6858    4.3042 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9392    0.2648    4.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -0.1375    3.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554    0.9970    2.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -1.0958    2.2761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2549   -0.4440    1.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1800    0.6721    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256    0.7512   -4.4574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3786    0.0109   -5.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    2.1592   -4.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2697    3.0327   -5.6111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6636    3.1922   -5.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    4.3994   -5.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945    5.4033   -5.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    4.3853   -5.8095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8316    8.8417   -3.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    7.8983   -2.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7215    7.7300   -2.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    5.5918   -8.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977    7.1729   -7.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9314    6.7460   -7.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6959    6.3642   -6.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425    4.8259   -7.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    5.3542   -4.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    4.4965   -5.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436    2.7123   -5.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907    2.9455   -4.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6762    4.4259   -3.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    3.6002   -2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    5.1613   -3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8811    1.6561   -5.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    1.5408   -2.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4228    0.9962   -3.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -0.7280   -4.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6673   -0.8931   -2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4212   -0.5187   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -1.8213    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -2.4442   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721   -3.4740   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -4.1848    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2487   -3.7500    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0554   -2.8002    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517   -1.3717    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2856   -1.2779    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -3.2961    3.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -5.0156    2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -4.0368    2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9603   -5.7844    3.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367   -5.2721    4.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108   -3.3023    5.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010   -8.3293    5.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165   -7.8007    6.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5231   -7.4434    4.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727   -7.3136    7.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -5.8368    7.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4238   -4.4519    8.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6972   -5.5196    9.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0497   -6.0055    7.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425   -1.9027    5.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8376   -3.4310    7.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -3.4801    6.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -1.9514    6.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258   -1.7020    3.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306   -0.8513    4.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    1.0865    4.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   -1.4261    3.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761    0.0278    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    1.1230    0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8920    0.2814    2.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191    1.4810    2.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3703    0.9041   -4.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -0.0249   -6.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252   -1.0203   -5.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0826    0.4943   -6.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8831    2.6288   -3.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1629    2.5723   -6.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8951    4.0919   -5.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9069    3.7770   -6.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  3  4  2  0  0  0  0
 15 47  1  0  0  0  0
  8  9  1  0  0  0  0
  7  5  1  0  0  0  0
 52 53  2  0  0  0  0
  5 54  1  0  0  0  0
 50 51  1  0  0  0  0
 10  9  1  0  0  0  0
 49114  1  1  0  0  0
 10 54  1  0  0  0  0
 47 48  1  0  0  0  0
 10 12  1  0  0  0  0
 12 70  1  6  0  0  0
 21 22  1  0  0  0  0
 20 45  1  0  0  0  0
 45 44  1  0  0  0  0
 23 22  1  0  0  0  0
 23 44  1  0  0  0  0
 23 25  1  0  0  0  0
 44 42  1  0  0  0  0
 42 40  1  0  0  0  0
 40 39  1  0  0  0  0
 25 39  1  0  0  0  0
 25 26  1  0  0  0  0
 39 37  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 23 24  1  6  0  0  0
 21 20  1  0  0  0  0
 28 37  1  0  0  0  0
 54 52  1  0  0  0  0
 54117  1  6  0  0  0
 20 19  1  0  0  0  0
 52 50  1  0  0  0  0
 42 43  2  0  0  0  0
 15 16  2  0  0  0  0
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 39102  1  6  0  0  0
 16 17  1  0  0  0  0
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 44105  1  1  0  0  0
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  5  3  1  1  0  0  0
 30 32  1  0  0  0  0
 15 14  1  0  0  0  0
 30 31  2  0  0  0  0
  5  6  1  0  0  0  0
 32 33  1  0  0  0  0
 14 13  1  0  0  0  0
 45106  1  6  0  0  0
  3  2  1  0  0  0  0
 32 34  1  0  0  0  0
 10 11  1  1  0  0  0
 34 35  1  0  0  0  0
  2  1  1  0  0  0  0
 35 36  1  0  0  0  0
  8 63  1  0  0  0  0
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  7 61  1  0  0  0  0
  7 62  1  0  0  0  0
  9 65  1  0  0  0  0
  9 66  1  0  0  0  0
 50115  1  6  0  0  0
 14 73  1  0  0  0  0
 14 74  1  0  0  0  0
 13 71  1  0  0  0  0
 13 72  1  0  0  0  0
 11 67  1  0  0  0  0
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 47110  1  1  0  0  0
 51116  1  0  0  0  0
 48111  1  0  0  0  0
 48112  1  0  0  0  0
 48113  1  0  0  0  0
 16 75  1  0  0  0  0
  6 58  1  0  0  0  0
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  1 55  1  0  0  0  0
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 35 96  1  0  0  0  0
 36 97  1  0  0  0  0
M  END

     RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
   -2.7767    7.8874   -3.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    6.8095   -4.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    6.8761   -5.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    7.7675   -5.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    5.7441   -6.1500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9224    6.3402   -7.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    5.4418   -6.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    4.7104   -5.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880    3.3976   -4.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    3.5431   -4.6434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6250    4.2184   -3.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    2.0979   -4.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4937    1.1317   -3.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -0.2455   -3.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123033D          

117122  0  0  0  0            999 V2000
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    0.2425    4.8259   -7.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    5.3542   -4.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401    4.4965   -5.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436    2.7123   -5.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907    2.9455   -4.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0554   -2.8002    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0108   -3.3023    5.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010   -8.3293    5.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8376   -3.4310    7.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0038339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])N(C(=O)C(\[H])=C1/C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C4/C([H])([H])C([H])([H])[C@@]5([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]6([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]56C([H])([H])[H])[C@@]4([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H63NO10/c1-22-25(20-30(46)44(7)18-19-45)10-12-27-32(22)35(48)37(50)34-24(3)29(14-17-41(27,34)4)54-31(47)21-26-11-13-28-33(23(26)2)36(49)38(51)39-42(28,5)15-9-16-43(39,6)40(52)53-8/h20-24,27-29,32-36,39,45,48-49H,9-19H2,1-8H3/b25-20+,26-21+/t22-,23-,24+,27-,28-,29-,32-,33-,34+,35+,36+,39+,41+,42+,43-/m0/s1

> <INCHI_KEY>
MQCSHQHNBRASPV-UOLWABHXSA-N

> <FORMULA>
C43H63NO10

> <MOLECULAR_WEIGHT>
753.974

> <EXACT_MASS>
753.445197233

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
84.0979098191579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-(2-{[(1S,2S,4aR,4bS,7E,8R,8aS,9R,10aS)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthren-2-yl]oxy}-2-oxoethylidene)-9-hydroxy-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
4.556071881666668

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.426462044805959

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.825953302830296

> <JCHEM_PKA_STRONGEST_BASIC>
-0.01809152740636777

> <JCHEM_POLAR_SURFACE_AREA>
167.74

> <JCHEM_REFRACTIVITY>
202.76260000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-(2-{[(1S,2S,4aR,4bS,7E,8R,8aS,9R,10aS)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1H-phenanthren-2-yl]oxy}-2-oxoethylidene)-9-hydroxy-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
   -2.7767    7.8874   -3.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001    6.8095   -4.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711    6.8761   -5.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    7.7675   -5.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698    5.7441   -6.1500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9224    6.3402   -7.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    5.4418   -6.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7963    4.7104   -5.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880    3.3976   -4.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    3.5431   -4.6434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6250    4.2184   -3.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    2.0979   -4.6494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4937    1.1317   -3.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1495   -0.2455   -3.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -0.1035   -3.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3406   -0.6309   -2.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8366   -1.4090   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559   -2.3426   -0.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6839   -0.8779   -0.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1179   -1.4998    0.4037 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3039   -2.7170   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5302   -3.3364    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4063   -2.3310    1.8497 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5347   -1.9218    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -2.9891    3.1628 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8324   -4.2664    2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -4.9029    4.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -3.8999    4.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4544   -4.0661    5.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355   -5.2754    4.9773 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398   -5.3013    3.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -6.3028    5.9071 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414   -7.5343    5.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203   -6.2766    7.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   -5.4986    8.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5439   -6.0792    8.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -2.6186    5.3109 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3863   -2.8882    6.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -1.9815    4.0138 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0707   -0.6858    4.3042 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9392    0.2648    4.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -0.1375    3.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554    0.9970    2.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -1.0958    2.2761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2549   -0.4440    1.1312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1800    0.6721    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256    0.7512   -4.4574 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3786    0.0109   -5.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    2.1592   -4.5143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2697    3.0327   -5.6111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6636    3.1922   -5.3591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953    4.3994   -5.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945    5.4033   -5.8550 O   0  0  0  0  0  0  0  0  0  0  0  0
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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      -2.777   7.887  -3.449  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.600   6.809  -4.369  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.471   6.876  -5.114  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.636   7.768  -5.002  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.370   5.744  -6.150  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.922   6.340  -7.466  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.136   5.442  -6.395  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.796   4.710  -5.233  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.088   3.398  -4.913  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.437   3.543  -4.643  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.625   4.218  -3.265  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.100   2.098  -4.649  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.494   1.132  -3.599  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.150  -0.246  -3.623  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.633  -0.104  -3.405  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.341  -0.631  -2.385  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.837  -1.409  -1.235  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.456  -2.343  -0.750  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.684  -0.878  -0.766  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.118  -1.500   0.404  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.304  -2.717  -0.031  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.530  -3.336   1.129  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.406  -2.331   1.850  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.535  -1.922   0.866  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.004  -2.989   3.163  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.832  -4.266   2.890  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.369  -4.903   4.172  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.167  -3.900   4.967  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.454  -4.066   5.326  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.236  -5.275   4.977  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.840  -5.301   3.910  0.00  0.00           O+0
HETATM   32  N   UNK     0       5.239  -6.303   5.907  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.941  -7.534   5.576  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.520  -6.277   7.191  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.270  -5.499   8.278  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.544  -6.079   8.536  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.425  -2.619   5.311  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.386  -2.888   6.408  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.845  -1.982   4.014  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.071  -0.686   4.304  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.939   0.265   4.911  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.483  -0.138   3.007  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.755   0.997   2.617  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.448  -1.096   2.276  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.255  -0.444   1.131  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.180   0.672   1.654  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.326   0.751  -4.457  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.379   0.011  -5.801  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.651   2.159  -4.514  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.270   3.033  -5.611  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.664   3.192  -5.359  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.595   4.399  -5.714  0.00  0.00           C+0
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HETATM   60  H   UNK     0      -2.931   6.746  -7.348  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.696   6.364  -6.594  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.243   4.826  -7.299  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.830   5.354  -4.348  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.840   4.497  -5.493  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.244   2.712  -5.757  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.591   2.946  -4.050  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.676   4.426  -3.046  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.235   3.600  -2.451  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.081   5.161  -3.185  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.881   1.656  -5.633  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.598   1.541  -2.588  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.423   0.996  -3.782  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.964  -0.728  -4.590  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.667  -0.893  -2.887  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.421  -0.519  -2.355  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.920  -1.821   1.083  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.628  -2.444  -0.850  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.972  -3.474  -0.459  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.041  -4.185   0.735  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.249  -3.750   1.849  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.055  -2.800   0.470  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.152  -1.372   0.001  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.286  -1.278   1.331  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.145  -3.296   3.776  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.222  -5.016   2.376  0.00  0.00           H+0
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HETATM   88  H   UNK     0       1.537  -5.272   4.782  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.011  -3.302   5.856  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.201  -8.329   5.445  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.617  -7.801   6.394  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.523  -7.443   4.655  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.373  -7.314   7.515  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.530  -5.837   7.044  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.424  -4.452   8.001  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.697  -5.520   9.210  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.050  -6.005   7.706  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.143  -1.903   5.735  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.838  -3.431   7.247  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.540  -3.480   6.046  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.991  -1.951   6.813  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.726  -1.702   3.417  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.231  -0.851   4.986  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.863   1.087   4.381  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.183  -1.426   3.026  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.576   0.028   0.409  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.754   1.123   0.838  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.892   0.281   2.389  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.619   1.481   2.129  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.370   0.904  -4.151  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.404  -0.025  -6.296  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.725  -1.020  -5.667  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.083   0.494  -6.486  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.883   2.629  -3.547  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.163   2.572  -6.599  0.00  0.00           H+0
HETATM  116  H   UNK     0      -5.895   4.092  -5.673  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.907   3.777  -6.717  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    3    1                                                       
CONECT    3    4    5    2                                                  
CONECT    4    3                                                            
CONECT    5    7   54    3    6                                             
CONECT    6    5   58   59   60                                             
CONECT    7    8    5   61   62                                             
CONECT    8    7    9   63   64                                             
CONECT    9    8   10   65   66                                             
CONECT   10    9   54   12   11                                             
CONECT   11   10   67   68   69                                             
CONECT   12   10   70   49   13                                             
CONECT   13   12   14   71   72                                             
CONECT   14   15   13   73   74                                             
CONECT   15   47   16   14                                                  
CONECT   16   15   17   75                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   20   17                                                       
CONECT   20   45   21   19   76                                             
CONECT   21   22   20   77   78                                             
CONECT   22   21   23   79   80                                             
CONECT   23   22   44   25   24                                             
CONECT   24   23   81   82   83                                             
CONECT   25   23   39   26   84                                             
CONECT   26   25   27   85   86                                             
CONECT   27   28   26   87   88                                             
CONECT   28   27   37   29                                                  
CONECT   29   28   30   89                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32   90   91   92                                             
CONECT   34   32   35   93   94                                             
CONECT   35   34   36   95   96                                             
CONECT   36   35   97                                                       
CONECT   37   39   28   38   98                                             
CONECT   38   37   99  100  101                                             
CONECT   39   40   25   37  102                                             
CONECT   40   42   39   41  103                                             
CONECT   41   40  104                                                       
CONECT   42   44   40   43                                                  
CONECT   43   42                                                            
CONECT   44   45   23   42  105                                             
CONECT   45   20   44   46  106                                             
CONECT   46   45  107  108  109                                             
CONECT   47   15   48   49  110                                             
CONECT   48   47  111  112  113                                             
CONECT   49  114   50   12   47                                             
CONECT   50   51   52   49  115                                             
CONECT   51   50  116                                                       
CONECT   52   53   54   50                                                  
CONECT   53   52                                                            
CONECT   54    5   10   52  117                                             
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   14                                                            
CONECT   75   16                                                            
CONECT   76   20                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   26                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   29                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   34                                                            
CONECT   95   35                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   49                                                            
CONECT  115   50                                                            
CONECT  116   51                                                            
CONECT  117   54                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  244    0
END

RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
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 33 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl (1S,4ar,4BS,7E,8R,8as,9R,10ar)-7-(2-{[(1S,2S,4ar,4BS,7E,8R,8as,9R,10as)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthren-2-yl]oxy}-2-oxoethylidene)-9-hydroxy-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylic acid	Generator

Chemical Formula

C₄₃H₆₃NO₁₀

Average Mass

753.9740 Da

Monoisotopic Mass

753.44520 Da

IUPAC Name

methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-(2-{[(1S,2S,4aR,4bS,7E,8R,8aS,9R,10aS)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthren-2-yl]oxy}-2-oxoethylidene)-9-hydroxy-1,4a,8-trimethyl-10-oxo-tetradecahydrophenanthrene-1-carboxylate

Traditional Name

methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-(2-{[(1S,2S,4aR,4bS,7E,8R,8aS,9R,10aS)-9-hydroxy-7-{[(2-hydroxyethyl)(methyl)carbamoyl]methylidene}-1,4a,8-trimethyl-10-oxo-decahydro-1H-phenanthren-2-yl]oxy}-2-oxoethylidene)-9-hydroxy-1,4a,8-trimethyl-10-oxo-decahydrophenanthrene-1-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C([H])([H])N(C(=O)C(\[H])=C1/C([H])([H])C([H])([H])[C@@]2([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]3([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C(\[H])=C4/C([H])([H])C([H])([H])[C@@]5([H])[C@@]([H])([C@@]([H])(O[H])C(=O)[C@@]6([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]56C([H])([H])[H])[C@@]4([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C43H63NO10/c1-22-25(20-30(46)44(7)18-19-45)10-12-27-32(22)35(48)37(50)34-24(3)29(14-17-41(27,34)4)54-31(47)21-26-11-13-28-33(23(26)2)36(49)38(51)39-42(28,5)15-9-16-43(39,6)40(52)53-8/h20-24,27-29,32-36,39,45,48-49H,9-19H2,1-8H3/b25-20+,26-21+/t22-,23-,24+,27-,28-,29-,32-,33-,34+,35+,36+,39+,41+,42+,43-/m0/s1

InChI Key

MQCSHQHNBRASPV-UOLWABHXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Erythrophleum fordii	LOTUS Database	35616633
Erythrophleum succirubrum	JEOL database	Miyagawa, T., et al, Tetrahedron Lett. 50, 4658 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Cassane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Dicarboxylic acid or derivatives
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Ketone
Secondary alcohol
Alkanolamine
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary 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	3.4	ALOGPS
logP	4.56	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.83	ChemAxon
pKa (Strongest Basic)	-0.018	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	167.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	202.76 m³·mol⁻¹	ChemAxon
Polarizability	84.1 Å³	ChemAxon
Number of Rings	6	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

44192141

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Miyagawa, T., et al. (2009). Miyagawa, T., et al, Tetrahedron Lett. 50, 4658 (2009). Tetrahedron Lett.

Showing NP-Card for erythrophlesin C (NP0038339)

MOL for NP0038339 (erythrophlesin C)

3D MOL for NP0038339 (erythrophlesin C)

3D SDF for NP0038339 (erythrophlesin C)

3D-SDF for NP0038339 (erythrophlesin C)

PDB for NP0038339 (erythrophlesin C)

3D PDB for NP0038339 (erythrophlesin C)

SMILES for NP0038339 (erythrophlesin C)

INCHI for NP0038339 (erythrophlesin C)

Structure for NP0038339 (erythrophlesin C)

3D Structure for NP0038339 (erythrophlesin C)