NP-MRD: Showing NP-Card for (3R,5E,7R,8R,11R,12S,13R,14S,15S)-5,7,8,11,13,15-Hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-5-en-12-yl 2,6-dideoxy-3-O-methy l-α-L-arabino-hexopyranoside (NP0005852)

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Record Information

Version

2.0

Created at

2020-12-09 02:59:33 UTC

Updated at

2021-07-15 16:53:09 UTC

NP-MRD ID

NP0005852

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Provided By

NPAtlas

Description

(3R,5E,7R,8R,11R,12S,13R,14S,15S)-5,7,8,11,13,15-Hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-5-en-12-yl 2,6-dideoxy-3-O-methy l-α-L-arabino-hexopyranoside is found in Streptomyces antibioticus. Based on a literature review very few articles have been published on (3R,5E,7R,8R,11R,12S,13R,14S,15S)-5,7,8,11,13,15-Hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]Hexadec-5-en-12-yl 2,6-dideoxy-3-O-methy l-alpha-L-arabino-hexopyranoside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118053D          

106109  0  0  0  0            999 V2000
   -3.1601    6.9647   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    6.0612    0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    5.0700   -0.8323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2506    3.7095   -0.3337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0083    2.8302   -0.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4626    1.7735    0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    0.5166    0.0768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6391   -0.0892   -0.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5678   -0.7387   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -0.9320    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -0.2340    1.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -2.2439    0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139   -3.1380    0.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0832   -3.9543    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048   -4.0937   -0.7244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3951   -4.2173   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -5.4816   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -6.0932    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -7.5612    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -5.4434    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -5.9613   -0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -4.2498    1.2010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3620   -3.9810    2.4676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0848   -4.4598    2.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -3.2259    0.2843 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0034   -2.4028    0.7398 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3903   -2.4021    2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -0.9566    0.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9272   -0.2589    0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.1682   -0.5848 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8601   -0.4426   -0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -0.3785    0.4904 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9796   -0.8828    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    1.0424    1.0120 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1931    1.9942   -0.0918 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2393    2.0465   -1.0566 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.4225    2.5979   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    2.8627   -2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415    1.6543   -0.6311 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6033    2.0963   -1.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -0.3040    0.9487 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1197    0.5423    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    3.5905    0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    4.6461   -0.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6536    5.7753    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347    5.1220   -1.1744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1196    6.4816   -1.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    7.7494    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375    6.3789   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    7.4356   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    5.2789   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9565    3.1627   -0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7446    3.8082    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    2.5673   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    0.7004   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883    0.7476   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -1.4268   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -1.1253   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    0.0962   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783   -2.5691   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4994   -4.7046    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259   -4.3762    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182   -3.2316    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -3.7094   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214   -3.2459   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524   -4.6712   -2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1788   -4.9870   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298   -6.0924   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   -8.0478    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289   -8.0201    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -7.5842    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -4.7594    2.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -2.9937    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -2.5532    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -3.7282   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.7090    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -2.3113    2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -3.2472    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   -1.4860    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -0.9739   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378   -0.1303   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227   -1.0403    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651   -0.7349   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409   -0.3685    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0413   -1.9956    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    1.1850    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969    1.2630    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    2.9977    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1558    1.8006   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9510    3.3063   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    3.1396    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    3.2944   -2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    3.7098   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    2.2055   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    2.1006    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.4165   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -1.1238    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    0.9051    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -0.0046    3.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    1.4306    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    4.3930   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    6.7758    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    5.6564    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1948    4.6027   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    6.8051   -2.2429 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 12 13  1  0  0  0  0
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  5 43  1  0  0  0  0
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 41  7  1  0  0  0  0
 22 24  1  1  0  0  0
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M  END

     RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
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   -2.2319    6.0612    0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3620   -3.9810    2.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118053D          

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    2.0413    2.1006    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.4165   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -1.1238    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    0.9051    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -0.0046    3.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    1.4306    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    4.3930   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    6.7758    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    5.6564    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    5.6189    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948    4.6027   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    6.8051   -2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 48  1  0  0  0  0
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  1 50  1  0  0  0  0
  3 51  1  6  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  5 54  1  6  0  0  0
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  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
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 47106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005852

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]2([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]3(OC3([H])[H])C(=O)\C(=C([H])/[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C3([H])[H])[C@]2([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H59NO11/c1-17-12-18(2)32(39)35(16-42-35)15-19(3)30(47-34-29(38)25(36(9)10)13-20(4)43-34)21(5)31(22(6)33(40)45-23(17)7)46-27-14-26(41-11)28(37)24(8)44-27/h12,17,19-31,34,37-38H,13-16H2,1-11H3/b18-12-/t17-,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+,29-,30+,31+,34+,35-/m1/s1

> <INCHI_KEY>
GUJPSWULRMOFSD-IHDLMGLKSA-N

> <FORMULA>
C35H59NO11

> <MOLECULAR_WEIGHT>
669.853

> <EXACT_MASS>
669.408811724

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
73.08804220769699

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5Z,7R,8R,11R,12S,13R,14S,15S)-14-{[(2S,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-12-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadec-5-ene-4,10-dione

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
4.014780454333334

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.365580784038798

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.68166942285568

> <JCHEM_PKA_STRONGEST_BASIC>
8.38099200188719

> <JCHEM_POLAR_SURFACE_AREA>
145.75

> <JCHEM_REFRACTIVITY>
173.1517

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5Z,7R,8R,11R,12S,13R,14S,15S)-14-{[(2S,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-12-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadec-5-ene-4,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
   -3.1601    6.9647   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    6.0612    0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2506    3.7095   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    2.8302   -0.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4626    1.7735    0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    0.5166    0.0768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6391   -0.0892   -0.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5678   -0.7387   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -0.9320    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -0.2340    1.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -2.2439    0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139   -3.1380    0.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0832   -3.9543    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048   -4.0937   -0.7244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3951   -4.2173   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -5.4816   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4808   -7.5612    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3620   -3.9810    2.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -4.4598    2.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3903   -2.4021    2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8601   -0.4426   -0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9796   -0.8828    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    1.0424    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931    1.9942   -0.0918 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2393    2.0465   -1.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225    2.5979   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    2.8627   -2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415    1.6543   -0.6311 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6033    2.0963   -1.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -0.3040    0.9487 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1197    0.5423    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    3.5905    0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    4.6461   -0.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6536    5.7753    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347    5.1220   -1.1744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1196    6.4816   -1.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    7.7494    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3794   -1.4268   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -1.1253   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6801    0.0962   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783   -2.5691   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4994   -4.7046    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259   -4.3762    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182   -3.2316    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -3.7094   -1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8214   -3.2459   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524   -4.6712   -2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1788   -4.9870   -1.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3298   -6.0924   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   -8.0478    0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3289   -8.0201    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -7.5842    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -4.7594    2.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -2.9937    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -2.5532    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -3.7282   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6088   -2.3113    2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1558    1.8006   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9510    3.3063   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    3.1396    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0413    2.1006    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.4165   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1336    0.9051    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -0.0046    3.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    1.4306    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    4.3930   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    6.7758    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    5.6564    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    5.6189    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948    4.6027   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    6.8051   -2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 35 39  1  0
 39 40  1  0
 28 41  1  0
 41 42  1  0
  5 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46  3  1  0
 41  7  1  0
 22 24  1  1
 39 30  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 51  1  6
  4 52  1  0
  4 53  1  0
  5 54  1  6
  7 55  1  6
  8 56  1  6
  9 57  1  0
  9 58  1  0
  9 59  1  0
 13 60  1  6
 14 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  6
 16 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 23 72  1  0
 23 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  6
 27 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  6
 30 81  1  6
 32 82  1  1
 33 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 35 88  1  1
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  1
 40 96  1  0
 41 97  1  1
 42 98  1  0
 42 99  1  0
 42100  1  0
 44101  1  6
 45102  1  0
 45103  1  0
 45104  1  0
 46105  1  6
 47106  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.160   6.965  -0.464  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.232   6.061   0.084  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.900   5.070  -0.832  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.251   3.709  -0.334  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.008   2.830  -0.082  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.463   1.774   0.655  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.288   0.517   0.077  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.639  -0.089  -0.240  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.568  -0.739  -1.582  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.191  -0.932   0.846  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.438  -0.234   1.917  0.00  0.00           O+0
HETATM   12  O   UNK     0      -3.450  -2.244   0.861  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.214  -3.138   0.172  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.083  -3.954   1.137  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.505  -4.094  -0.724  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.395  -4.217  -1.997  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.400  -5.482  -0.250  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.347  -6.093   0.249  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.481  -7.561   0.672  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.091  -5.443   0.418  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.076  -5.961  -0.208  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.698  -4.250   1.201  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.362  -3.981   2.468  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.085  -4.460   2.439  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.113  -3.226   0.284  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.003  -2.403   0.740  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.390  -2.402   2.165  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.763  -0.957   0.254  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.927  -0.259   0.554  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.597   0.168  -0.585  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.860  -0.443  -0.696  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.588  -0.379   0.490  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.980  -0.883   0.176  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.636   1.042   1.012  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.193   1.994  -0.092  0.00  0.00           C+0
HETATM   36  N   UNK     0       5.239   2.046  -1.057  0.00  0.00           N+0
HETATM   37  C   UNK     0       6.423   2.598  -0.385  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.966   2.863  -2.206  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.841   1.654  -0.631  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.603   2.096  -1.902  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.403  -0.304   0.949  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.120   0.542   2.114  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.141   3.591   0.660  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.417   4.646  -0.020  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.654   5.775   0.965  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.435   5.122  -1.174  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.120   6.482  -1.369  0.00  0.00           O+0
HETATM   48  H   UNK     0      -3.433   7.749   0.242  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.037   6.379  -0.764  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.669   7.436  -1.346  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.478   5.279  -1.764  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.957   3.163  -0.990  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.745   3.808   0.655  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.532   2.567  -1.042  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.774   0.700  -0.889  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.388   0.748  -0.345  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.379  -1.427  -1.801  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.547  -1.125  -1.770  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.680   0.096  -2.348  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.978  -2.569  -0.439  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.499  -4.705   1.683  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.926  -4.376   0.559  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.518  -3.232   1.862  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.560  -3.709  -1.159  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.821  -3.246  -2.241  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.752  -4.671  -2.775  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.179  -4.987  -1.763  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.330  -6.092  -0.309  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.521  -8.048   0.502  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.329  -8.020   0.132  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.733  -7.584   1.738  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.104  -4.759   2.829  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.661  -2.994   2.821  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.946  -2.553   0.003  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.163  -3.728  -0.683  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.933  -2.709   0.164  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.609  -2.311   2.911  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.095  -3.247   2.428  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.038  -1.486   2.328  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.656  -0.974  -0.851  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.038  -0.130  -1.475  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.123  -1.040   1.248  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.265  -0.735  -0.884  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.741  -0.369   0.793  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.041  -1.996   0.349  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.068   1.185   1.936  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.697   1.263   1.247  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.121   2.998   0.393  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.156   1.801  -0.145  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.951   3.306  -1.075  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.172   3.140   0.527  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.944   3.294  -2.554  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.304   3.710  -2.027  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.636   2.205  -3.050  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.041   2.101   0.029  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.370   1.417  -2.555  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.975  -1.124   1.444  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.134   0.905   1.951  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.102  -0.005   3.077  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.530   1.431   2.292  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.420   4.393  -0.463  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.576   6.776   0.492  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.077   5.656   1.814  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.654   5.619   1.415  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.195   4.603  -2.105  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.459   6.805  -2.243  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   46   51                                             
CONECT    4    3    5   52   53                                             
CONECT    5    4    6   43   54                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   41   55                                             
CONECT    8    7    9   10   56                                             
CONECT    9    8   57   58   59                                             
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   60                                             
CONECT   14   13   61   62   63                                             
CONECT   15   13   16   17   64                                             
CONECT   16   15   65   66   67                                             
CONECT   17   15   18   68                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   69   70   71                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25   24                                             
CONECT   23   22   24   72   73                                             
CONECT   24   23   22                                                       
CONECT   25   22   26   74   75                                             
CONECT   26   25   27   28   76                                             
CONECT   27   26   77   78   79                                             
CONECT   28   26   29   41   80                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   39   81                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34   82                                             
CONECT   33   32   83   84   85                                             
CONECT   34   32   35   86   87                                             
CONECT   35   34   36   39   88                                             
CONECT   36   35   37   38                                                  
CONECT   37   36   89   90   91                                             
CONECT   38   36   92   93   94                                             
CONECT   39   35   40   30   95                                             
CONECT   40   39   96                                                       
CONECT   41   28   42    7   97                                             
CONECT   42   41   98   99  100                                             
CONECT   43    5   44                                                       
CONECT   44   43   45   46  101                                             
CONECT   45   44  102  103  104                                             
CONECT   46   44   47    3  105                                             
CONECT   47   46  106                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    7                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   30                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   42                                                            
CONECT  101   44                                                            
CONECT  102   45                                                            
CONECT  103   45                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  218    0
END

RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
   -3.1601    6.9647   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    6.0612    0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8997    5.0700   -0.8323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2506    3.7095   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    2.8302   -0.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4626    1.7735    0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878    0.5166    0.0768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6391   -0.0892   -0.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5678   -0.7387   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -0.9320    0.8463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -0.2340    1.9172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4499   -2.2439    0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139   -3.1380    0.1721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0832   -3.9543    1.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048   -4.0937   -0.7244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3951   -4.2173   -1.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -5.4816   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3467   -6.0932    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -7.5612    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0911   -5.4434    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -5.9613   -0.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -4.2498    1.2010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3620   -3.9810    2.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -4.4598    2.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -3.2259    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -2.4028    0.7398 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3903   -2.4021    2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -0.9566    0.2541 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9272   -0.2589    0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    0.1682   -0.5848 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8601   -0.4426   -0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875   -0.3785    0.4904 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9796   -0.8828    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    1.0424    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1931    1.9942   -0.0918 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2393    2.0465   -1.0566 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4225    2.5979   -0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    2.8627   -2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415    1.6543   -0.6311 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6033    2.0963   -1.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4026   -0.3040    0.9487 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1197    0.5423    2.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1412    3.5905    0.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170    4.6461   -0.0199 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6536    5.7753    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347    5.1220   -1.1744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1196    6.4816   -1.3692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    7.7494    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0375    6.3789   -0.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    7.4356   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    5.2789   -1.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7446    3.8082    0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    2.5673   -1.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    0.7004   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883    0.7476   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3794   -1.4268   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -1.1253   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4994   -4.7046    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259   -4.3762    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182   -3.2316    1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8214   -3.2459   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524   -4.6712   -2.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3298   -6.0924   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3289   -8.0201    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327   -7.5842    1.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1039   -4.7594    2.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605   -2.9937    2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464   -2.5532    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -3.7282   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -2.7090    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088   -2.3113    2.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947   -3.2472    2.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377   -1.4860    2.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -0.9739   -0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378   -0.1303   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227   -1.0403    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2651   -0.7349   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7409   -0.3685    0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0413   -1.9956    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    1.1850    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969    1.2630    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1211    2.9977    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1558    1.8006   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9510    3.3063   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    3.1396    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    3.2944   -2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3042    3.7098   -2.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    2.2055   -3.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    2.1006    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.4165   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -1.1238    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    0.9051    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -0.0046    3.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5304    1.4306    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    4.3930   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    6.7758    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    5.6564    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6541    5.6189    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948    4.6027   -2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    6.8051   -2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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 47106  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3R,5E,7R,8R,11R,12S,13R,14S,15S)-5,7,8,11,13,15-Hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-b-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-5-en-12-yl 2,6-dideoxy-3-O-methy L-a-L-arabino-hexopyranoside	Generator
(3R,5E,7R,8R,11R,12S,13R,14S,15S)-5,7,8,11,13,15-Hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-5-en-12-yl 2,6-dideoxy-3-O-methy L-α-L-arabino-hexopyranoside	Generator

Chemical Formula

C₃₅H₅₉NO₁₁

Average Mass

669.8530 Da

Monoisotopic Mass

669.40881 Da

IUPAC Name

(3R,5Z,7R,8R,11R,12S,13R,14S,15S)-14-{[(2S,3R,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-12-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-1,9-dioxaspiro[2.13]hexadec-5-ene-4,10-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(O[C@H]2[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)\C(C)=C/[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)OC(C)C1O

InChI Identifier

InChI=1S/C35H59NO11/c1-17-12-18(2)32(39)35(16-42-35)15-19(3)30(47-34-29(38)25(36(9)10)13-20(4)43-34)21(5)31(22(6)33(40)45-23(17)7)46-27-14-26(41-11)28(37)24(8)44-27/h12,17,19-31,34,37-38H,13-16H2,1-11H3/b18-12-/t17-,19+,20?,21-,22-,23-,24?,25?,26?,27?,28?,29?,30+,31+,34?,35-/m1/s1

InChI Key

GUJPSWULRMOFSD-IHDLMGLKSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces antibioticus	NPAtlas	15895528

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	2.22	ALOGPS
logP	4.01	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.68	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	173.15 m³·mol⁻¹	ChemAxon
Polarizability	73.09 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA017102

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445443

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587855

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (3R,5E,7R,8R,11R,12S,13R,14S,15S)-5,7,8,11,13,15-Hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-5-en-12-yl 2,6-dideoxy-3-O-methy l-α-L-arabino-hexopyranoside (NP0005852)

MOL for NP0005852 ((3R,5E,7R,8R,11R,12S,13R,14S,15S)-5,7,8,11,13,15-Hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-5-en-12-yl 2,6-dideoxy-3-O-methy l-α-L-arabino-hexopyranoside)

3D MOL for NP0005852 ((3R,5E,7R,8R,11R,12S,13R,14S,15S)-5,7,8,11,13,15-Hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-5-en-12-yl 2,6-dideoxy-3-O-methy l-α-L-arabino-hexopyranoside)

3D SDF for NP0005852 ((3R,5E,7R,8R,11R,12S,13R,14S,15S)-5,7,8,11,13,15-Hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-5-en-12-yl 2,6-dideoxy-3-O-methy l-α-L-arabino-hexopyranoside)

3D-SDF for NP0005852 ((3R,5E,7R,8R,11R,12S,13R,14S,15S)-5,7,8,11,13,15-Hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-5-en-12-yl 2,6-dideoxy-3-O-methy l-α-L-arabino-hexopyranoside)

PDB for NP0005852 ((3R,5E,7R,8R,11R,12S,13R,14S,15S)-5,7,8,11,13,15-Hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-5-en-12-yl 2,6-dideoxy-3-O-methy l-α-L-arabino-hexopyranoside)

3D PDB for NP0005852 ((3R,5E,7R,8R,11R,12S,13R,14S,15S)-5,7,8,11,13,15-Hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-5-en-12-yl 2,6-dideoxy-3-O-methy l-α-L-arabino-hexopyranoside)

SMILES for NP0005852 ((3R,5E,7R,8R,11R,12S,13R,14S,15S)-5,7,8,11,13,15-Hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-5-en-12-yl 2,6-dideoxy-3-O-methy l-α-L-arabino-hexopyranoside)

INCHI for NP0005852 ((3R,5E,7R,8R,11R,12S,13R,14S,15S)-5,7,8,11,13,15-Hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-5-en-12-yl 2,6-dideoxy-3-O-methy l-α-L-arabino-hexopyranoside)

Structure for NP0005852 ((3R,5E,7R,8R,11R,12S,13R,14S,15S)-5,7,8,11,13,15-Hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-5-en-12-yl 2,6-dideoxy-3-O-methy l-α-L-arabino-hexopyranoside)

3D Structure for NP0005852 ((3R,5E,7R,8R,11R,12S,13R,14S,15S)-5,7,8,11,13,15-Hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-5-en-12-yl 2,6-dideoxy-3-O-methy l-α-L-arabino-hexopyranoside)