NP-MRD: Showing NP-Card for methyl 3alpha-O-(methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranuronosyl)-6al+ (NP0031131)

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Record Information

Version

2.0

Created at

2021-06-19 22:18:02 UTC

Updated at

2021-06-29 23:59:32 UTC

NP-MRD ID

NP0031131

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3alpha-O-(methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranuronosyl)-6al+

Provided By

JEOL Database JEOL Logo

Description

methyl 3alpha-O-(methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranuronosyl)-6al+ was first documented in 1996 (Momose, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100183D          

109113  0  0  0  0            999 V2000
    1.8351   -8.3547    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -7.7253    2.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -7.0630    2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -7.0015    1.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -6.4210    3.6471 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8417   -5.3191    4.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3450   -4.4187    5.1832 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6028   -5.2547    6.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -3.2068    5.5370 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9775   -3.6228    5.8904 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0476   -2.9727    4.8668 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9490   -2.4154    3.7585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3406   -1.2610    2.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0057   -1.6807    2.3165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5291   -0.6131    1.3642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6196   -0.5647    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    0.7401    2.0970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3205    1.8326    1.1744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3277    2.5723    0.2656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0302    1.7058   -0.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    2.3611   -2.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5508    3.1491   -2.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    3.8100   -3.7963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3465    4.5916   -4.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216    4.3418   -4.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    5.6199   -5.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793    6.4010   -5.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    2.7939   -4.8604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1883    3.4996   -6.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304    2.8193   -7.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414    3.6575   -8.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    1.6896   -7.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    1.8903   -4.2868 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5631    2.7368   -4.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    2.1754   -4.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    3.1783   -3.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    1.0285   -4.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    1.2563   -2.9757 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9851    0.4983   -2.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.8020   -2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -1.4941   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -1.3284   -3.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.9907    1.0205 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5483    1.8745    1.8751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4530    1.2386    2.8736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8964    2.3329    3.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    0.0587    3.7166 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5231    0.4266    4.3902 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0665   -0.7090    5.2583 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2556   -2.0505    4.4927 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4470   -1.9024    3.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -7.6109    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774   -8.8439    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -9.1169    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385   -6.0035    3.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -7.2062    4.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -5.7826    4.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -4.7189    3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -4.0115    4.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -4.6164    7.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -5.8117    6.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119   -5.9745    6.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -2.7637    6.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -3.2668    6.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -4.7060    5.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -2.1901    5.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -3.7029    4.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1442   -3.2365    3.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435   -1.0757    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483   -1.8632    3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708   -2.6212    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.9448    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    0.1594   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    0.5379    2.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    1.3828    0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    2.5773    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306    3.4669   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    2.9943   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630    4.5366   -3.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160    5.7824   -6.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    6.8726   -4.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    7.1878   -6.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    2.1787   -5.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    3.8916   -8.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    4.5738   -8.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    3.1003   -9.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6784    1.1247   -5.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    2.7223   -4.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700    3.4901   -2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684    4.0387   -4.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    0.6094   -3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -1.0240   -2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -2.5431   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -1.4542   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    3.3438    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    3.8472    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9763    1.1126    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.3125    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    3.1413    3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    2.8028    4.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    1.9057    4.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -0.1454    4.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    1.3045    5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    0.6954    3.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -0.3960    5.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -0.8415    6.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -1.0728    2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -2.7922    2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728   -1.7140    4.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0  0  0  0
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 28 33  1  0  0  0  0
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  6  5  1  0  0  0  0
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M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
    1.8351   -8.3547    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -7.7253    2.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -7.0630    2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -7.0015    1.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -6.4210    3.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -5.3191    4.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -4.4187    5.1832 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6028   -5.2547    6.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -3.2068    5.5370 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9775   -3.6228    5.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -2.9727    4.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -2.4154    3.7585 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0057   -1.6807    2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -0.6131    1.3642 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3277    2.5723    0.2656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0302    1.7058   -0.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    2.3611   -2.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5508    3.1491   -2.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    3.8100   -3.7963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3465    4.5916   -4.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216    4.3418   -4.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9205    5.6199   -5.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7022    2.7939   -4.8604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1883    3.4996   -6.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304    2.8193   -7.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414    3.6575   -8.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6711    1.6896   -7.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    1.8903   -4.2868 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202100183D          

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M  END
> <DATABASE_ID>
NP0031131

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O13/c1-19(9-12-30(43)45-7)25-10-11-26-24-18-29(42)28-17-23(13-15-38(28,6)27(24)14-16-37(25,26)5)50-36-34(49-22(4)41)32(48-21(3)40)31(47-20(2)39)33(51-36)35(44)46-8/h19,23-29,31-34,36,42H,9-18H2,1-8H3/t19-,23+,24+,25-,26-,27+,28-,29-,31-,32+,33-,34+,36+,37-,38+/m0/s1

> <INCHI_KEY>
MGTBTFCACAUAKQ-BUTFBYPSSA-N

> <FORMULA>
C38H58O13

> <MOLECULAR_WEIGHT>
722.869

> <EXACT_MASS>
722.387741928

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
78.16632355997459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1R,2R,5R,7R,8S,10R,11S,14S,15S)-8-hydroxy-14-[(2S)-5-methoxy-5-oxopentan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylate

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.877908758999998

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.919038371715871

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8342126162114774

> <JCHEM_POLAR_SURFACE_AREA>
170.19

> <JCHEM_REFRACTIVITY>
178.54720000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1R,2R,5R,7R,8S,10R,11S,14S,15S)-8-hydroxy-14-[(2S)-5-methoxy-5-oxopentan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
    1.8351   -8.3547    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -7.7253    2.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -7.0630    2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -7.0015    1.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -6.4210    3.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -5.3191    4.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -4.4187    5.1832 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6028   -5.2547    6.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -3.2068    5.5370 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9775   -3.6228    5.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -2.9727    4.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -2.4154    3.7585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3406   -1.2610    2.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0057   -1.6807    2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3277    2.5723    0.2656 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5508    3.1491   -2.5900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    3.8100   -3.7963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3465    4.5916   -4.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216    4.3418   -4.1043 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7022    2.7939   -4.8604 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3414    3.6575   -8.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5631    2.7368   -4.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    2.1754   -4.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    3.1783   -3.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    1.0285   -4.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9851    0.4983   -2.3542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.8020   -2.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -1.4941   -2.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -1.3284   -3.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.9907    1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    1.8745    1.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530    1.2386    2.8736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8964    2.3329    3.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1851    0.0587    3.7166 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5231    0.4266    4.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665   -0.7090    5.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556   -2.0505    4.4927 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4470   -1.9024    3.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875   -7.6109    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774   -8.8439    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -9.1169    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385   -6.0035    3.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889   -7.2062    4.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -5.7826    4.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -4.7189    3.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -4.0115    4.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9090   -4.6164    7.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -5.8117    6.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119   -5.9745    6.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -2.7637    6.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -3.2668    6.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -4.7060    5.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -2.1901    5.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0435   -1.0757    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3951    2.3125    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    3.1413    3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    2.8028    4.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    1.9057    4.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260   -0.1454    4.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    1.3045    5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    0.6954    3.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0236   -0.3960    5.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -0.8415    6.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -1.0728    2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -2.7922    2.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728   -1.7140    4.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 45 44  1  0
 45 17  1  0
 38 39  1  0
 30 31  1  0
 21 20  1  0
 21 22  1  0
 17 15  1  0
 15 14  1  0
 14 13  1  0
 47 13  1  0
 39 40  1  0
 22 23  1  0
 40 41  1  0
 23 28  1  0
 47 48  1  0
 13 12  1  0
 50 49  1  0
 49 48  1  0
 45 47  1  0
 40 42  2  0
  9  7  1  0
 50 12  1  0
  7  6  1  0
 28 33  1  0
  7  8  1  0
 33 38  1  0
  6  5  1  0
 38 21  1  0
 50 51  1  6
 30 29  1  0
 45 46  1  1
 19 20  1  0
 23 24  1  0
 15 16  1  0
 11 10  1  0
 34 35  1  0
 10  9  1  0
 35 36  1  0
  9 50  1  0
 35 37  2  0
 12 11  1  0
  5  3  1  0
 28 29  1  0
  3  2  1  0
 43 19  1  0
  2  1  1  0
 30 32  2  0
  3  4  2  0
 33 34  1  0
 24 26  1  0
 24 25  2  0
 43 44  1  0
 26 27  1  0
 31 84  1  0
 31 85  1  0
 31 86  1  0
 21 78  1  1
 23 79  1  1
 28 83  1  6
 33 87  1  6
 38 91  1  6
 41 92  1  0
 41 93  1  0
 41 94  1  0
 12 68  1  6
 11 66  1  0
 11 67  1  0
 10 64  1  0
 10 65  1  0
  9 63  1  1
 19 77  1  6
 43 95  1  0
 43 96  1  0
 18 75  1  0
 18 76  1  0
 44 97  1  0
 44 98  1  0
 17 74  1  1
 15 72  1  6
 14 70  1  0
 14 71  1  0
 47102  1  1
 13 69  1  6
 49105  1  0
 49106  1  0
 48103  1  0
 48104  1  0
  7 59  1  6
  6 57  1  0
  6 58  1  0
  8 60  1  0
  8 61  1  0
  8 62  1  0
  5 55  1  0
  5 56  1  0
 51107  1  0
 51108  1  0
 51109  1  0
 46 99  1  0
 46100  1  0
 46101  1  0
 16 73  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 27 80  1  0
 27 81  1  0
 27 82  1  0
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       1.835  -8.355   1.246  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.268  -7.725   2.453  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.451  -7.063   2.336  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.131  -7.002   1.321  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.831  -6.421   3.647  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.842  -5.319   4.033  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.345  -4.419   5.183  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.603  -5.255   6.451  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.422  -3.207   5.537  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.978  -3.623   5.890  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.048  -2.973   4.867  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.949  -2.415   3.759  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.341  -1.261   2.926  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.006  -1.681   2.317  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.529  -0.613   1.364  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.620  -0.565   0.275  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.719   0.740   2.097  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.321   1.833   1.174  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.328   2.572   0.266  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.030   1.706  -0.832  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.522   2.361  -2.002  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.551   3.149  -2.590  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.148   3.810  -3.796  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.346   4.592  -4.340  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.522   4.342  -4.104  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.921   5.620  -5.132  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.979   6.401  -5.689  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.702   2.794  -4.860  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.188   3.500  -6.013  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.230   2.819  -7.191  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.341   3.658  -8.292  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.671   1.690  -7.332  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.405   1.890  -4.287  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.563   2.737  -4.024  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.791   2.175  -4.197  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.857   3.178  -3.877  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.009   1.028  -4.554  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.073   1.256  -2.976  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.985   0.498  -2.354  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.073  -0.802  -2.749  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.172  -1.494  -2.004  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.363  -1.328  -3.594  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.063   2.991   1.020  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.548   1.875   1.875  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.453   1.239   2.874  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.896   2.333   3.892  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.185   0.059   3.717  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.523   0.427   4.390  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.067  -0.709   5.258  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.256  -2.050   4.493  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.447  -1.902   3.532  0.00  0.00           C+0
HETATM   52  H   UNK     0       1.688  -7.611   0.457  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.877  -8.844   1.444  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.555  -9.117   0.932  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.838  -6.003   3.531  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.889  -7.206   4.408  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.885  -5.783   4.298  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.650  -4.719   3.141  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.321  -4.011   4.891  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.909  -4.616   7.287  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.712  -5.812   6.758  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.412  -5.974   6.292  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.869  -2.764   6.439  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.720  -3.267   6.895  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.830  -4.706   5.907  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.540  -2.190   5.358  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.665  -3.703   4.469  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.144  -3.236   3.059  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.044  -1.076   2.103  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.748  -1.863   3.102  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.871  -2.621   1.767  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.494  -0.945   0.962  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.910   0.159  -0.315  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.492   0.538   2.854  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.112   1.383   0.561  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.821   2.577   1.805  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.831   3.467  -0.122  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.327   2.994  -1.724  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.363   4.537  -3.552  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.616   5.782  -6.329  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.566   6.873  -4.894  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.532   7.188  -6.303  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.568   2.179  -5.142  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.386   3.892  -8.074  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.244   4.574  -8.402  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.297   3.100  -9.232  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.678   1.125  -5.021  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.840   2.722  -4.024  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.770   3.490  -2.833  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.768   4.039  -4.545  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.940   0.609  -3.170  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.131  -1.024  -2.236  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.213  -2.543  -2.311  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.975  -1.454  -0.930  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.708   3.344   0.329  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.302   3.847   1.662  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.976   1.113   1.216  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.395   2.313   2.417  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.468   3.141   3.429  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.037   2.803   4.380  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.534   1.906   4.674  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.526  -0.145   4.530  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.399   1.305   5.032  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.273   0.695   3.640  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.024  -0.396   5.696  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.383  -0.842   6.107  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.312  -1.073   2.831  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.601  -2.792   2.917  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.373  -1.714   4.087  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   55   56                                             
CONECT    6    7    5   57   58                                             
CONECT    7    9    6    8   59                                             
CONECT    8    7   60   61   62                                             
CONECT    9    7   10   50   63                                             
CONECT   10   11    9   64   65                                             
CONECT   11   10   12   66   67                                             
CONECT   12   13   50   11   68                                             
CONECT   13   14   47   12   69                                             
CONECT   14   15   13   70   71                                             
CONECT   15   17   14   16   72                                             
CONECT   16   15   73                                                       
CONECT   17   18   45   15   74                                             
CONECT   18   19   17   75   76                                             
CONECT   19   18   20   43   77                                             
CONECT   20   21   19                                                       
CONECT   21   20   22   38   78                                             
CONECT   22   21   23                                                       
CONECT   23   22   28   24   79                                             
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   80   81   82                                             
CONECT   28   23   33   29   83                                             
CONECT   29   30   28                                                       
CONECT   30   31   29   32                                                  
CONECT   31   30   84   85   86                                             
CONECT   32   30                                                            
CONECT   33   28   38   34   87                                             
CONECT   34   35   33                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   88   89   90                                             
CONECT   37   35                                                            
CONECT   38   39   33   21   91                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   92   93   94                                             
CONECT   42   40                                                            
CONECT   43   19   44   95   96                                             
CONECT   44   45   43   97   98                                             
CONECT   45   44   17   47   46                                             
CONECT   46   45   99  100  101                                             
CONECT   47   13   48   45  102                                             
CONECT   48   47   49  103  104                                             
CONECT   49   50   48  105  106                                             
CONECT   50   49   12   51    9                                             
CONECT   51   50  107  108  109                                             
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   15                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   21                                                            
CONECT   79   23                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   27                                                            
CONECT   83   28                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   33                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   38                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   46                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   48                                                            
CONECT  105   49                                                            
CONECT  106   49                                                            
CONECT  107   51                                                            
CONECT  108   51                                                            
CONECT  109   51                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  226    0
END

RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
    1.8351   -8.3547    1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -7.7253    2.4526 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4513   -7.0630    2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -7.0015    1.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -6.4210    3.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -5.3191    4.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3450   -4.4187    5.1832 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6028   -5.2547    6.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -3.2068    5.5370 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9775   -3.6228    5.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -2.9727    4.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -2.4154    3.7585 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3406   -1.2610    2.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0057   -1.6807    2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291   -0.6131    1.3642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6196   -0.5647    0.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7189    0.7401    2.0970 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₈O₁₃

Average Mass

722.8690 Da

Monoisotopic Mass

722.38774 Da

IUPAC Name

methyl (2S,3S,4R,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1R,2R,5R,7R,8S,10R,11S,14S,15S)-8-hydroxy-14-[(2S)-5-methoxy-5-oxopentan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}oxane-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])C([H])([H])[C@@]12[H]

InChI Identifier

InChI=1S/C38H58O13/c1-19(9-12-30(43)45-7)25-10-11-26-24-18-29(42)28-17-23(13-15-38(28,6)27(24)14-16-37(25,26)5)50-36-34(49-22(4)41)32(48-21(3)40)31(47-20(2)39)33(51-36)35(44)46-8/h19,23-29,31-34,36,42H,9-18H2,1-8H3/t19-,23+,24+,25-,26-,27+,28-,29-,31-,32+,33-,34+,36+,37-,38+/m0/s1

InChI Key

MGTBTFCACAUAKQ-BUTFBYPSSA-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

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.78	ALOGPS
logP	3.88	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	14.92	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	170.19 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	178.55 m³·mol⁻¹	ChemAxon
Polarizability	78.17 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Momose, T., et al. (1996). Momose, T., et al, Magn. Reson. Chem. 34, 681 (1996). Mag. Reson. Chem..

Showing NP-Card for methyl 3alpha-O-(methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranuronosyl)-6al+ (NP0031131)

MOL for NP0031131 (methyl 3alpha-O-(methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranuronosyl)-6al+)

3D MOL for NP0031131 (methyl 3alpha-O-(methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranuronosyl)-6al+)

3D SDF for NP0031131 (methyl 3alpha-O-(methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranuronosyl)-6al+)

3D-SDF for NP0031131 (methyl 3alpha-O-(methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranuronosyl)-6al+)

PDB for NP0031131 (methyl 3alpha-O-(methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranuronosyl)-6al+)

3D PDB for NP0031131 (methyl 3alpha-O-(methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranuronosyl)-6al+)

SMILES for NP0031131 (methyl 3alpha-O-(methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranuronosyl)-6al+)

INCHI for NP0031131 (methyl 3alpha-O-(methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranuronosyl)-6al+)

Structure for NP0031131 (methyl 3alpha-O-(methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranuronosyl)-6al+)

3D Structure for NP0031131 (methyl 3alpha-O-(methyl 2,3,4-tri-O-acetyl-beta-D-glucopyranuronosyl)-6al+)