NP-MRD: Showing NP-Card for methyl (1r,2s,4r,8r,11s,14r,18s,21s,22r,23e,27s,28r)-2,4,28-trihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate (NP0323747)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 03:22:36 UTC

Updated at

2022-09-12 03:22:36 UTC

NP-MRD ID

NP0323747

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,2s,4r,8r,11s,14r,18s,21s,22r,23e,27s,28r)-2,4,28-trihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate

Description

Methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,23E,27S,28R)-2,4,28-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-(propan-2-yl)-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]Hentriaconta-5,23-diene-8-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl (1r,2s,4r,8r,11s,14r,18s,21s,22r,23e,27s,28r)-2,4,28-trihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate is found in Lobophytum pauciflorum. Based on a literature review very few articles have been published on methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,23E,27S,28R)-2,4,28-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-(propan-2-yl)-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]Hentriaconta-5,23-diene-8-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122205222D          

 50 53  0  0  1  0            999 V2000
    1.8950   -7.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -6.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -5.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -6.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -4.9222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3461   -4.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -5.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -6.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -5.7673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2090   -6.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -6.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -7.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -5.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -4.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -4.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -3.6547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2153   -3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -2.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -2.0702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3524   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -2.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -3.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -4.1828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3587   -4.1300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7246   -3.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -3.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053   -4.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138   -2.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945   -3.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8286   -3.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860   -4.6582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1093   -4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4752   -3.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0178   -3.1793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6880   -2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938   -2.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -5.3976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7118   -5.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8291   -6.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -5.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -4.7638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3700   -4.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -4.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075   -6.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  1  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
 35 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  1  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 27 47  1  1  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  5 50  1  0  0  0  0
M  END

     RDKit          3D

114117  0  0  0  0  0  0  0  0999 V2000
   -1.5480   -4.9003   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338   -3.9370   -0.4178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300   -2.6388   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604   -2.3275   -1.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9882   -1.5500    0.3021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2309   -1.6515    1.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -1.6502    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687   -2.0887   -0.8062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7876   -1.1249    0.8356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7233   -2.2446    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0780   -3.1123   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867   -3.1445    2.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2847   -0.1554   -0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5084    0.5692    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5618   -0.0391    0.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5564    2.0258    0.4374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9607    2.8313   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2803    2.5695    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280    3.3019   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1215    3.6246    0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    3.3644   -0.2125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8412    4.4415   -1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7925    2.0322   -0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    0.9221    0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    1.1122    1.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6678   -0.2633   -0.3281 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8409    0.0830   -0.2376 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1191    0.8789    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    0.8742    1.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    1.0233    3.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    0.7470    1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259    2.0271    1.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    1.5799    0.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2994    0.2834    0.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645   -0.3816   -0.8530 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8139    0.5086   -1.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6347    1.7490   -1.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094    2.3665   -0.2991 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2180    2.3051    0.6947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902    3.7063   -0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -1.7081   -0.8930 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1743   -2.6147   -1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167   -2.2059    0.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644   -1.9342   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -1.1855   -1.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9312   -1.4030   -2.7028 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340   -1.1782   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -2.2471    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -3.5697    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513   -2.0756    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209   -4.7910   -2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4544   -4.7024   -2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -5.9003   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -2.7063    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -1.0259    2.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324   -0.5664    1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077   -1.8704    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2695   -3.8741   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9896   -3.6833    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2026   -2.5779   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -2.4793    2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3713   -3.8990    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -3.5835    2.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4215    0.5113   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4706   -0.6931   -1.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3743    2.1802    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0163    2.5370   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3230    2.6517   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0122    3.8906   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802    1.8140    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416    3.3455    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846    2.8256   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496    4.2885   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0050    3.0861    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    4.7117    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    3.5590    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7602    4.6105   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3339    4.0740   -2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    5.3713   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884    1.7922   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9439    2.0466   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9177   -0.3599   -1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    0.7691   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767    1.7320    1.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.8548    3.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    0.0934    3.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    1.3790    4.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    0.5164    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -0.1193    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204    2.5159    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    2.7078    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    1.7245   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8609   -0.5786   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328    0.8707   -2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4505    0.0308   -2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6790    1.3899   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    2.4778   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8340    1.3868    0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898    2.3845    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670    3.2123    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0281    4.2625    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -2.0541   -2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927   -3.5600   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676   -2.7144   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -2.2207    0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -1.8332   -2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677   -3.0404   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -0.0794   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023   -0.7376   -2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666   -4.0922   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -3.6207    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658   -4.2824    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -3.0889    1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -1.4645    2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5 50  1  0
 50 48  1  0
 48 49  1  0
 48 47  2  0
 47 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  6
 35 41  1  0
 41 42  1  0
 41 43  1  1
 41 44  1  0
 44 45  1  0
 45 46  1  0
 27 26  1  0
 26 24  1  0
 24 25  2  0
 24 23  1  0
 23 21  1  0
 21 22  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 16  1  0
 16 17  1  0
 16 14  1  0
 14 15  2  0
 14 13  1  0
 13  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9  7  1  0
  7  8  2  0
  7  6  1  0
 26  5  1  0
  6  5  1  0
 45 47  1  0
 38 33  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
 50113  1  0
 50114  1  0
 49110  1  0
 49111  1  0
 49112  1  0
 27 83  1  6
 28 84  1  0
 30 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  6
 35 93  1  1
 36 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 39 98  1  0
 39 99  1  0
 39100  1  0
 40101  1  0
 42102  1  0
 42103  1  0
 42104  1  0
 43105  1  0
 44106  1  0
 44107  1  0
 45108  1  6
 46109  1  0
 26 82  1  6
 23 80  1  0
 23 81  1  0
 21 76  1  1
 22 77  1  0
 22 78  1  0
 22 79  1  0
 20 74  1  0
 20 75  1  0
 19 72  1  0
 19 73  1  0
 18 70  1  0
 18 71  1  0
 16 66  1  1
 17 67  1  0
 17 68  1  0
 17 69  1  0
 13 64  1  0
 13 65  1  0
  9 56  1  1
 10 57  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
  6 54  1  0
  6 55  1  0
M  END


  Mrv1652309122205222D          

 50 53  0  0  1  0            999 V2000
    1.8950   -7.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609   -6.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -5.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -6.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1695   -4.9222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3461   -4.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -5.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -6.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -5.7673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2090   -6.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -6.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2484   -7.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3005   -5.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654   -4.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887   -4.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920   -3.6547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2153   -3.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -2.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -2.0702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3524   -1.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -2.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547   -3.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5354   -4.1828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3587   -4.1300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7246   -3.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5479   -3.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053   -4.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138   -2.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7371   -2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1945   -3.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8286   -3.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860   -4.6582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1093   -4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4752   -3.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0178   -3.1793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6880   -2.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938   -2.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9201   -5.3976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7118   -5.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8291   -6.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -5.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394   -4.7638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3700   -4.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161   -4.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502   -5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075   -6.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  1  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  6  0  0  0
 35 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  1  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 27 47  1  1  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  5 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]12CC(C)=C3[C@H](\C=C(C)\CC[C@@H]4O[C@H](CC[C@@]4(C)O)[C@@](C)(O)C[C@H]3O)[C@@H]1C(=O)C[C@@H](C)CCC[C@@H](C)C(=O)C[C@@H](C(C)C)C(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O9/c1-23(2)28-19-30(42)26(5)12-10-11-24(3)18-31(43)37-29-17-25(4)13-14-34-39(7,47)16-15-35(50-34)40(8,48)21-33(45)36(29)27(6)20-41(37,22-32(28)44)38(46)49-9/h17,23-24,26,28-29,33-35,37,45,47-48H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,29-,33+,34-,35+,37+,39+,40-,41+/m0/s1

> <INCHI_KEY>
HYQGNGGVIJBOHV-OFFSQCEHSA-N

> <FORMULA>
C41H64O9

> <MOLECULAR_WEIGHT>
700.954

> <EXACT_MASS>
700.455033641

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
78.14072031157055

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,23E,27S,28R)-2,4,28-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-(propan-2-yl)-31-oxatetracyclo[25.3.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-8-carboxylate

> <JCHEM_LOGP>
5.455166038666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.174886123731653

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.63703144063295

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0202670904422506

> <JCHEM_POLAR_SURFACE_AREA>
147.43

> <JCHEM_REFRACTIVITY>
193.8055

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,23E,27S,28R)-2,4,28-trihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[25.3.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-8-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       3.537 -13.230   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.220 -11.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.367 -10.568   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.181 -11.552   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.050  -9.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.513  -9.287   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830 -10.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.767 -12.206   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.293 -10.766   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.390 -12.146   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.927 -12.244   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.464 -13.427   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.561  -9.484   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.122  -8.104   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.659  -8.005   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.732  -6.822   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.268  -6.921   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.049  -5.442   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.488  -5.343   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.171  -3.963   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.708  -3.864   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.391  -2.484   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.562  -5.146   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.879  -6.526   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.342  -6.625   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.733  -7.808   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.270  -7.709   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.953  -6.329   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.489  -6.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.343  -7.512   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.172  -4.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.709  -4.752   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.563  -6.033   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.880  -7.414   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.734  -8.695   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.271  -8.597   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.954  -7.216   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.100  -5.935   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.351  -5.037   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.055  -4.395   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.051 -10.075   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.529 -10.508   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.881 -11.606   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.514 -10.174   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.660  -8.892   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.024  -8.177   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.123  -8.991   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.440 -10.371   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.294 -11.653   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.903 -10.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26   50                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    5   27                                                  
CONECT   27   26   28   47                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   27   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    5                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,23E,27S,28R)-2,4,28-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-(propan-2-yl)-31-oxatetracyclo[25.3.1.0,.0,]hentriaconta-5,23-diene-8-carboxylic acid	Generator

Chemical Formula

C₄₁H₆₄O₉

Average Mass

700.9540 Da

Monoisotopic Mass

700.45503 Da

IUPAC Name

methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,23E,27S,28R)-2,4,28-trihydroxy-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-11-(propan-2-yl)-31-oxatetracyclo[25.3.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-8-carboxylate

Traditional Name

methyl (1R,2S,4R,8R,11S,14R,18S,21S,22R,23E,27S,28R)-2,4,28-trihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[25.3.1.0^{5,22}.0^{8,21}]hentriaconta-5,23-diene-8-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]12CC(C)=C3[C@H](\C=C(C)\CC[C@@H]4O[C@H](CC[C@@]4(C)O)[C@@](C)(O)C[C@H]3O)[C@@H]1C(=O)C[C@@H](C)CCC[C@@H](C)C(=O)C[C@@H](C(C)C)C(=O)C2

InChI Identifier

InChI=1S/C41H64O9/c1-23(2)28-19-30(42)26(5)12-10-11-24(3)18-31(43)37-29-17-25(4)13-14-34-39(7,47)16-15-35(50-34)40(8,48)21-33(45)36(29)27(6)20-41(37,22-32(28)44)38(46)49-9/h17,23-24,26,28-29,33-35,37,45,47-48H,10-16,18-22H2,1-9H3/b25-17+/t24-,26+,28-,29-,33+,34-,35+,37+,39+,40-,41+/m0/s1

InChI Key

HYQGNGGVIJBOHV-OFFSQCEHSA-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
Lobophytum pauciflorum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oxane
Tertiary alcohol
Methyl ester
Carboxylic acid ester
Ketone
Secondary alcohol
Cyclic ketone
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
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

Property	Value	Source
logP	5.46	ChemAxon
pKa (Strongest Acidic)	13.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	193.81 m³·mol⁻¹	ChemAxon
Polarizability	78.14 Å³	ChemAxon
Number of Rings	4	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

27024802

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162941430

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,2s,4r,8r,11s,14r,18s,21s,22r,23e,27s,28r)-2,4,28-trihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate (NP0323747)

MOL for NP0323747 (methyl (1r,2s,4r,8r,11s,14r,18s,21s,22r,23e,27s,28r)-2,4,28-trihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

3D MOL for NP0323747 (methyl (1r,2s,4r,8r,11s,14r,18s,21s,22r,23e,27s,28r)-2,4,28-trihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

3D SDF for NP0323747 (methyl (1r,2s,4r,8r,11s,14r,18s,21s,22r,23e,27s,28r)-2,4,28-trihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

3D-SDF for NP0323747 (methyl (1r,2s,4r,8r,11s,14r,18s,21s,22r,23e,27s,28r)-2,4,28-trihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

PDB for NP0323747 (methyl (1r,2s,4r,8r,11s,14r,18s,21s,22r,23e,27s,28r)-2,4,28-trihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

3D PDB for NP0323747 (methyl (1r,2s,4r,8r,11s,14r,18s,21s,22r,23e,27s,28r)-2,4,28-trihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

SMILES for NP0323747 (methyl (1r,2s,4r,8r,11s,14r,18s,21s,22r,23e,27s,28r)-2,4,28-trihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

INCHI for NP0323747 (methyl (1r,2s,4r,8r,11s,14r,18s,21s,22r,23e,27s,28r)-2,4,28-trihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

Structure for NP0323747 (methyl (1r,2s,4r,8r,11s,14r,18s,21s,22r,23e,27s,28r)-2,4,28-trihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)

3D Structure for NP0323747 (methyl (1r,2s,4r,8r,11s,14r,18s,21s,22r,23e,27s,28r)-2,4,28-trihydroxy-11-isopropyl-2,6,14,18,24,28-hexamethyl-10,13,20-trioxo-31-oxatetracyclo[25.3.1.0⁵,²².0⁸,²¹]hentriaconta-5,23-diene-8-carboxylate)