NP-MRD: Showing NP-Card for 2-[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl]propan-2-yl acetate (NP0198735)

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Record Information

Version

1.0

Created at

2022-09-04 17:13:45 UTC

Updated at

2022-09-04 17:13:45 UTC

NP-MRD ID

NP0198735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl]propan-2-yl acetate

Description

2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]Tetracosan-22-yl]propan-2-yl acetate belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 2-[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl]propan-2-yl acetate is found in Actaea racemosa. Based on a literature review very few articles have been published on 2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]Tetracosan-22-yl]propan-2-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

105112  0  0  0  0  0  0  0  0999 V2000
    9.7034    0.7469    2.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6337    1.0378    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8504    0.8027    0.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4475    1.5496    1.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810    1.9398    1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3825    2.4026    2.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750    3.1862    0.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    0.8763    0.6212 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1877    1.3753    0.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    0.4739   -0.6606 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8513    0.6576   -1.5853 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    0.4753   -0.7317 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1585   -1.0256   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404   -1.7652   -0.7971 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0374   -3.1043   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7298   -0.9558   -0.2026 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3587   -1.4133   -0.6146 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2715   -2.0973   -1.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -2.2623    0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.2499    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -1.2903   -0.4897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6461   -1.9587   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -0.9762   -0.2590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7115   -1.3719    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078   -0.3099    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6306    0.1447    0.3330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8006   -0.5934    0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263    0.1505    0.5809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8046    0.1451   -0.5002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8468    1.0458   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2060    1.2508    1.1148 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5297    2.3118    1.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0347   -0.0211    1.9291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3389    0.2807    3.2563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895   -0.4336    1.8109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4224   -1.8135    1.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    0.2040   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4619    1.4231   -1.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3257   -0.9947   -1.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773    0.3134   -0.7560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7534    0.9003   -1.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    1.0369   -1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848   -0.3362   -1.2674 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5955   -0.1028   -0.6052 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4051    0.4396    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    0.8270   -1.3395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2373    2.1822   -1.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2911    1.6426    2.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1794    0.4379    3.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3254   -0.1064    2.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545    3.4663    2.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.8333    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    2.1696    3.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9783    3.0069   -0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756    4.0291    1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310    3.3803    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3732    0.0437    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8278    1.0103   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -1.3011   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7137   -1.3306    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485   -1.8630   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046   -3.2639    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -3.2162    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533   -3.9267   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -1.0282    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537   -2.9707   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4745   -1.4666   -2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -2.5764   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746   -1.9318    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -3.3001    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -2.0671    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512   -3.3178    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -1.7028   -2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -2.9988   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -1.5483    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560   -2.3514    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309   -0.8126    2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858    0.5151    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025    1.2170    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6653    1.2345    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4762    2.0338   -0.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7380    0.7746   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3019    1.4873    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7346    3.1360    1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6797   -0.8291    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4267   -0.5151    3.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9866   -0.0699    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5800   -2.1523    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    1.3839   -2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5489    1.1936   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3102    2.3572   -1.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4469   -0.9502   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -1.9572   -1.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292   -0.8815   -2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735    1.0599    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    1.9604   -2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496    0.3344   -2.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3382    1.5289   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985    1.5707   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -0.7466   -2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    1.5628    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3968    0.2513    1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    0.1498    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742    0.6179   -2.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867    2.6895   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
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  9  8  1  0
  8  5  1  0
  5  6  1  0
  5  7  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 10 46  1  0
 46 47  1  0
 46 44  1  0
 44 45  1  1
 44 43  1  0
 43 42  1  0
 42 41  1  0
 41 40  1  0
 40 23  1  0
 23 22  1  6
 21 22  1  6
 21 20  1  0
 20 19  1  0
 19 17  1  0
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 17 16  1  0
 23 24  1  0
 24 25  1  0
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 27 28  1  0
 28 29  1  0
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 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
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 26 37  1  0
 37 38  1  0
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 16 14  1  0
 35 28  1  0
  8 12  1  0
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 16 10  1  0
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 37 40  1  0
 21 23  1  0
 15 62  1  0
 15 63  1  0
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 13 59  1  0
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 12 58  1  6
  8 57  1  1
  6 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 46104  1  6
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 45101  1  0
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 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
M  END

View in JSmol

Synonyms

Value	Source
2-[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-Hydroxy-3,8,8,17,19-pentamethyl-9-{[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0,.0,.0,.0,.0,]tetracosan-22-yl]propan-2-yl acetic acid	Generator

Chemical Formula

C₃₇H₅₈O₁₀

Average Mass

662.8610 Da

Monoisotopic Mass

662.40300 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

Not Available

InChI Identifier

Not Available

InChI Key

NNFJPOSVDKIWPO-LPGFIOIISA-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

Species Name	Source	Reference
Actaea racemosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Triterpenoid
Cycloartane-skeleton
15-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Ketal
Oxepane
Oxane
Monosaccharide
Meta-dioxolane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Not Available

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

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METLIN ID

Not Available

PubChem Compound

162903020

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl]propan-2-yl acetate (NP0198735)

MOL for NP0198735 (2-[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl]propan-2-yl acetate)

3D MOL for NP0198735 (2-[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl]propan-2-yl acetate)

3D SDF for NP0198735 (2-[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl]propan-2-yl acetate)

3D-SDF for NP0198735 (2-[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl]propan-2-yl acetate)

PDB for NP0198735 (2-[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl]propan-2-yl acetate)

3D PDB for NP0198735 (2-[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl]propan-2-yl acetate)

SMILES for NP0198735 (2-[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl]propan-2-yl acetate)

INCHI for NP0198735 (2-[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl]propan-2-yl acetate)

Structure for NP0198735 (2-[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl]propan-2-yl acetate)

3D Structure for NP0198735 (2-[(1s,2r,3s,4r,7r,9s,12r,14s,17r,18r,19r,21r,22s)-2-hydroxy-3,8,8,17,19-pentamethyl-9-{[(2r,3r,4s,5s)-3,4,5-trihydroxyoxan-2-yl]oxy}-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-22-yl]propan-2-yl acetate)