NP-MRD: Showing NP-Card for 2alpha,5alpha-diacetoxy-14beta-2'alpha-methylbutanoate-10beta-O-(beta-D-g+ (NP0026728)

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Record Information

Version

2.0

Created at

2021-06-19 18:32:39 UTC

Updated at

2021-06-29 23:52:26 UTC

NP-MRD ID

NP0026728

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2alpha,5alpha-diacetoxy-14beta-2'alpha-methylbutanoate-10beta-O-(beta-D-g+

Provided By

JEOL Database JEOL Logo

Description

2alpha,5alpha-diacetoxy-14beta-2'alpha-methylbutanoate-10beta-O-(beta-D-g+ is found in Taxus canadensis. 2alpha,5alpha-diacetoxy-14beta-2'alpha-methylbutanoate-10beta-O-(beta-D-g+ was first documented in 2003 (Shi, Q.-W., et al.). Based on a literature review very few articles have been published on 2alpha,5alpha-Diacetoxy-14beta-2'alpha-methylbutanoate-10beta-O-(beta-D-glucopyranosyl)taxa-4(20),11-diene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120323D          

101104  0  0  0  0            999 V2000
    4.1405    2.0446    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    2.2228    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    3.6203    0.8029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8319    3.5912   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    3.9458   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    3.7699   -2.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    4.3293   -1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    4.0784    1.8011 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2292    3.0385    2.0542 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7414    1.5913    2.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5119    1.6059    3.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    0.7025    2.6525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5496    0.4065    1.5502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5367   -0.4671    2.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -0.4715    1.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4242    0.7887    1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893    0.8650    0.8940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2057    2.2980    1.0547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4361    2.5958    2.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6509   -0.1712    1.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9306   -0.1530    0.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429   -1.5619    1.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8747   -2.5514    1.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -1.6333    1.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0751   -2.9131    1.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -0.1983    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6430    1.7326   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    0.1072   -1.9256 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3829   -0.6767   -1.4364 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5990   -1.8111   -2.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -1.5324   -3.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -0.4096   -3.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -2.8015   -4.3539 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3085   -3.7138   -3.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -3.4722   -4.6251 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2853   -1.2438    0.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1159   -0.3650    1.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4844   -0.4920    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -1.5690    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -1.5628    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102   -2.4255    1.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    1.1685    1.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.4690    3.0175    0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1422    2.4490    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5807    2.4495    2.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8119   -0.0018    2.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4256    0.5951    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0193   -1.8327    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7795   -2.3650    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5183    1.0317   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2514   -2.7235   -5.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -5.4393   -5.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820   -4.2733   -6.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -5.0036   -5.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -2.2188   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0787   -0.8004    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0977   -0.6579    0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478   -1.6236   -0.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1231   -2.4319    0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    1.3868    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
    4.1405    2.0446    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    2.2228    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    3.6203    0.8029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8319    3.5912   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8258    4.3293   -1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    4.0784    1.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    3.0385    2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    1.5913    2.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4844   -0.4920    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -1.5690    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192120323D          

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 45 26  1  0  0  0  0
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 20 22  1  0  0  0  0
 31 32  1  0  0  0  0
 26 13  1  0  0  0  0
 32 34  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  1  0  0  0  0
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 12 10  1  0  0  0  0
 36 37  1  0  0  0  0
 10 44  1  0  0  0  0
  4  5  1  0  0  0  0
 15 14  1  0  0  0  0
  5  6  1  0  0  0  0
 24 25  1  0  0  0  0
  5  7  2  0  0  0  0
 40 41  1  0  0  0  0
 27 29  1  0  0  0  0
 41 43  2  0  0  0  0
 41 42  1  0  0  0  0
 10  9  1  0  0  0  0
 18 19  1  0  0  0  0
 44  2  1  0  0  0  0
 45 47  1  0  0  0  0
 15 16  1  0  0  0  0
 22 23  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 23 72  1  0  0  0  0
 22 71  1  6  0  0  0
 21 70  1  0  0  0  0
 20 69  1  1  0  0  0
 15 64  1  6  0  0  0
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  3 50  1  6  0  0  0
  8 54  1  0  0  0  0
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  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
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  1 49  1  0  0  0  0
 11 58  1  0  0  0  0
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 42 92  1  0  0  0  0
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 19 68  1  0  0  0  0
 47 99  1  0  0  0  0
 47100  1  0  0  0  0
 47101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026728

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C3=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])[C@]4([H])C(=C([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])C2([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O12/c1-10-16(2)32(42)45-22-13-17(3)25-23(46-33-30(41)29(40)28(39)24(15-36)47-33)14-35(9)12-11-21(43-19(5)37)18(4)26(35)31(44-20(6)38)27(22)34(25,7)8/h16,21-24,26-31,33,36,39-41H,4,10-15H2,1-3,5-9H3/t16-,21-,22-,23-,24+,26-,27-,28+,29-,30+,31-,33+,35-/m0/s1

> <INCHI_KEY>
WNJJVVLRBZBRTM-VHSBVVHFSA-N

> <FORMULA>
C35H54O12

> <MOLECULAR_WEIGHT>
666.805

> <EXACT_MASS>
666.361527179

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
70.89041092264686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,5S,8S,10S,14S)-2,5-bis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.3.1.0^{3,8}]pentadec-11-en-14-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
1.978184681666667

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199908134499974

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210095488020452

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836844075084

> <JCHEM_POLAR_SURFACE_AREA>
178.28

> <JCHEM_REFRACTIVITY>
167.9453

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,5S,8S,10S,14S)-2,5-bis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.3.1.0^{3,8}]pentadec-11-en-14-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
    4.1405    2.0446    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    2.2228    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    3.6203    0.8029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8319    3.5912   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    3.9458   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    3.7699   -2.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    4.3293   -1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    4.0784    1.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    3.0385    2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    1.5913    2.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5119    1.6059    3.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    0.7025    2.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496    0.4065    1.5502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5367   -0.4671    2.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -0.4715    1.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4242    0.7887    1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893    0.8650    0.8940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2057    2.2980    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4361    2.5958    2.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6509   -0.1712    1.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9306   -0.1530    0.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429   -1.5619    1.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8747   -2.5514    1.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -1.6333    1.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0751   -2.9131    1.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -0.1983    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    0.4912   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430    1.7326   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    0.1072   -1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -0.6767   -1.4364 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5990   -1.8111   -2.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3520   -0.4096   -3.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -2.8015   -4.3539 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3085   -3.7138   -3.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -3.4722   -4.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -4.6128   -5.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -1.2438    0.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1159   -0.3650    1.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4844   -0.4920    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -1.5690    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -1.5628    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102   -2.4255    1.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    1.1685    1.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1818   -1.5475    0.4156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1944   -2.3548    1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -2.5482   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    2.8643    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    1.1052    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    4.3517    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    2.7315   -3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.4283   -3.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    4.0506   -2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    4.9973    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    4.3308    2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9168    0.6145    3.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    2.3143    3.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    1.8899    4.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5183    1.0317   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4820   -4.2733   -6.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0437   -5.0036   -5.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  8  1  0
  8  9  1  0
 38 39  1  0
 24 22  1  0
  3  4  1  0
 24 15  1  0
 44 39  1  0
  2  1  2  3
 16 17  1  0
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 17 20  1  0
 39 40  1  0
 27 26  2  0
 10 11  1  1
 29 30  1  0
 45 46  1  1
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 45 26  1  0
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 12 10  1  0
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 12 62  1  0
  3 50  1  6
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 39 91  1  1
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 11 58  1  0
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 46 96  1  0
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 34 81  1  6
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 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
  6 51  1  0
  6 52  1  0
  6 53  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
 19 68  1  0
 47 99  1  0
 47100  1  0
 47101  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.141   2.045   1.570  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.866   2.223   1.177  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.399   3.620   0.803  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.832   3.591  -0.517  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.671   3.946  -1.528  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.988   3.770  -2.850  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.826   4.329  -1.404  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.329   4.078   1.801  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.229   3.038   2.054  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.741   1.591   2.361  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.512   1.606   3.718  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.514   0.703   2.652  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.550   0.407   1.550  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.537  -0.467   2.098  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.769  -0.472   1.371  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.424   0.789   1.566  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.689   0.865   0.894  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.206   2.298   1.055  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.436   2.596   2.430  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.651  -0.171   1.493  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.931  -0.153   0.854  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.043  -1.562   1.308  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.875  -2.551   1.937  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.636  -1.633   1.903  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.075  -2.913   1.567  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.918  -0.198   0.319  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.860   0.491  -0.853  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.643   1.733  -1.198  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.140   0.107  -1.926  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.383  -0.677  -1.436  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.599  -1.811  -2.317  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.104  -1.532  -3.549  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.352  -0.410  -3.969  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.310  -2.801  -4.354  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.309  -3.714  -3.646  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.956  -3.472  -4.625  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.044  -4.613  -5.628  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.285  -1.244   0.017  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.116  -0.365   1.050  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.484  -0.492   0.557  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.202  -1.569   0.979  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.555  -1.563   0.336  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.810  -2.426   1.758  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.729   1.169   1.179  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.182  -1.548   0.416  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.194  -2.355   1.742  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.861  -2.548  -0.576  0.00  0.00           C+0
HETATM   48  H   UNK     0       4.855   2.864   1.554  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.515   1.105   1.955  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.216   4.352   0.854  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.080   2.732  -3.175  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.455   4.428  -3.588  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.934   4.051  -2.773  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.855   4.997   1.434  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.807   4.331   2.756  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.415   3.014   1.169  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.401   3.397   2.878  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.917   0.615   3.949  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.343   2.314   3.743  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.847   1.890   4.543  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.202  -0.216   3.149  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.087   1.195   3.456  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.030   1.365   1.341  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.565  -0.626   0.303  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.542   0.685  -0.179  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.469   3.018   0.682  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.142   2.449   0.510  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.581   2.450   2.880  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.812  -0.002   2.565  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.426   0.595   1.240  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.019  -1.833   0.245  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.779  -2.365   1.615  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.686  -1.592   2.998  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.734  -3.566   1.874  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.007   2.620  -1.127  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.014   1.661  -2.227  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.526   1.879  -0.573  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.518   1.032  -2.381  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.383  -0.417  -2.735  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.267  -0.032  -1.517  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.751  -2.493  -5.311  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.883  -4.143  -2.732  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.619  -4.539  -4.294  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.209  -3.158  -3.360  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.523  -3.850  -3.691  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.251  -2.724  -5.009  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.648  -5.439  -5.243  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.482  -4.273  -6.572  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.044  -5.004  -5.841  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.796  -2.219  -0.011  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.079  -0.800   2.052  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.098  -0.658   0.620  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.448  -1.624  -0.750  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.123  -2.432   0.679  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.208   1.387   0.248  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.208  -2.510   2.123  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.230  -3.355   1.581  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.410  -1.930   2.540  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.857  -2.831  -0.215  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.006  -2.167  -1.588  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.270  -3.468  -0.670  0.00  0.00           H+0
CONECT    1    2   48   49                                                  
CONECT    2    3    1   44                                                  
CONECT    3    2    8    4   50                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5   51   52   53                                             
CONECT    7    5                                                            
CONECT    8    3    9   54   55                                             
CONECT    9    8   10   56   57                                             
CONECT   10   11   12   44    9                                             
CONECT   11   10   58   59   60                                             
CONECT   12   13   10   61   62                                             
CONECT   13   14   26   12   63                                             
CONECT   14   13   15                                                       
CONECT   15   24   14   16   64                                             
CONECT   16   17   15                                                       
CONECT   17   16   20   18   65                                             
CONECT   18   19   17   66   67                                             
CONECT   19   18   68                                                       
CONECT   20   17   22   21   69                                             
CONECT   21   20   70                                                       
CONECT   22   24   20   23   71                                             
CONECT   23   22   72                                                       
CONECT   24   22   15   25   73                                             
CONECT   25   24   74                                                       
CONECT   26   27   45   13                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   75   76   77                                             
CONECT   29   30   27   78   79                                             
CONECT   30   29   38   31   80                                             
CONECT   31   30   32                                                       
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36   81                                             
CONECT   35   34   82   83   84                                             
CONECT   36   34   37   85   86                                             
CONECT   37   36   87   88   89                                             
CONECT   38   39   30   90   45                                             
CONECT   39   38   44   40   91                                             
CONECT   40   39   41                                                       
CONECT   41   40   43   42                                                  
CONECT   42   41   92   93   94                                             
CONECT   43   41                                                            
CONECT   44   39   95   10    2                                             
CONECT   45   46   38   26   47                                             
CONECT   46   45   96   97   98                                             
CONECT   47   45   99  100  101                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   15                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   44                                                            
CONECT   96   46                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
CONECT   99   47                                                            
CONECT  100   47                                                            
CONECT  101   47                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  208    0
END

RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
    4.1405    2.0446    1.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    2.2228    1.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    3.6203    0.8029 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8319    3.5912   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    3.9458   -1.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    3.7699   -2.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    4.3293   -1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    4.0784    1.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    3.0385    2.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414    1.5913    2.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5119    1.6059    3.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    0.7025    2.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496    0.4065    1.5502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5367   -0.4671    2.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686   -0.4715    1.3705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4242    0.7887    1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893    0.8650    0.8940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2057    2.2980    1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4361    2.5958    2.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6509   -0.1712    1.4930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9306   -0.1530    0.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0429   -1.5619    1.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8747   -2.5514    1.9369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6365   -1.6333    1.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0751   -2.9131    1.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179   -0.1983    0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602    0.4912   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430    1.7326   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    0.1072   -1.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -0.6767   -1.4364 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5990   -1.8111   -2.3165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043   -1.5324   -3.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   -0.4096   -3.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099   -2.8015   -4.3539 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3085   -3.7138   -3.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561   -3.4722   -4.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -4.6128   -5.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -1.2438    0.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1159   -0.3650    1.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4844   -0.4920    0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021   -1.5690    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -1.5628    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102   -2.4255    1.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7289    1.1685    1.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1818   -1.5475    0.4156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1944   -2.3548    1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607   -2.5482   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    2.8643    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5148    1.1052    1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    4.3517    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0804    2.7315   -3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    4.4283   -3.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    4.0506   -2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    4.9973    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    4.3308    2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4151    3.0143    1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010    3.3973    2.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    0.6145    3.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    2.3143    3.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8470    1.8899    4.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -0.2159    3.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    1.1948    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297    1.3650    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5654   -0.6258    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419    0.6847   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4690    3.0175    0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1422    2.4490    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
2a,5a-Diacetoxy-14b-2'a-methylbutanoate-10b-O-(b-D-glucopyranosyl)taxa-4(20),11-diene	Generator
2a,5a-Diacetoxy-14b-2'a-methylbutanoic acid-10b-O-(b-D-glucopyranosyl)taxa-4(20),11-diene	Generator
2alpha,5alpha-Diacetoxy-14beta-2'alpha-methylbutanoic acid-10beta-O-(beta-D-glucopyranosyl)taxa-4(20),11-diene	Generator
2Α,5α-diacetoxy-14β-2'α-methylbutanoate-10β-O-(β-D-glucopyranosyl)taxa-4(20),11-diene	Generator
2Α,5α-diacetoxy-14β-2'α-methylbutanoic acid-10β-O-(β-D-glucopyranosyl)taxa-4(20),11-diene	Generator

Chemical Formula

C₃₅H₅₄O₁₂

Average Mass

666.8050 Da

Monoisotopic Mass

666.36153 Da

IUPAC Name

(1S,2S,3S,5S,8S,10S,14S)-2,5-bis(acetyloxy)-8,12,15,15-tetramethyl-4-methylidene-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tricyclo[9.3.1.0^{3,8}]pentadec-11-en-14-yl (2S)-2-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C3=C(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])[C@]4([H])C(=C([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])C2([H])[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C35H54O12/c1-10-16(2)32(42)45-22-13-17(3)25-23(46-33-30(41)29(40)28(39)24(15-36)47-33)14-35(9)12-11-21(43-19(5)37)18(4)26(35)31(44-20(6)38)27(22)34(25,7)8/h16,21-24,26-31,33,36,39-41H,4,10-15H2,1-3,5-9H3/t16-,21-,22-,23-,24+,26-,27-,28+,29-,30+,31-,33+,35-/m0/s1

InChI Key

WNJJVVLRBZBRTM-VHSBVVHFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taxus canadensis	JEOL database	Shi, Q.-W., et al, J. Nat. Prod. 66, 1480 (2003)

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	2.56	ALOGPS
logP	1.98	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.28 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	167.95 m³·mol⁻¹	ChemAxon
Polarizability	70.89 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9448867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11273860

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shi, Q.-W., et al. (2003). Shi, Q.-W., et al, J. Nat. Prod. 66, 1480 (2003). J. Nat. Prod..

Showing NP-Card for 2alpha,5alpha-diacetoxy-14beta-2'alpha-methylbutanoate-10beta-O-(beta-D-g+ (NP0026728)

MOL for NP0026728 (2alpha,5alpha-diacetoxy-14beta-2'alpha-methylbutanoate-10beta-O-(beta-D-g+)

3D MOL for NP0026728 (2alpha,5alpha-diacetoxy-14beta-2'alpha-methylbutanoate-10beta-O-(beta-D-g+)

3D SDF for NP0026728 (2alpha,5alpha-diacetoxy-14beta-2'alpha-methylbutanoate-10beta-O-(beta-D-g+)

3D-SDF for NP0026728 (2alpha,5alpha-diacetoxy-14beta-2'alpha-methylbutanoate-10beta-O-(beta-D-g+)

PDB for NP0026728 (2alpha,5alpha-diacetoxy-14beta-2'alpha-methylbutanoate-10beta-O-(beta-D-g+)

3D PDB for NP0026728 (2alpha,5alpha-diacetoxy-14beta-2'alpha-methylbutanoate-10beta-O-(beta-D-g+)

SMILES for NP0026728 (2alpha,5alpha-diacetoxy-14beta-2'alpha-methylbutanoate-10beta-O-(beta-D-g+)

INCHI for NP0026728 (2alpha,5alpha-diacetoxy-14beta-2'alpha-methylbutanoate-10beta-O-(beta-D-g+)

Structure for NP0026728 (2alpha,5alpha-diacetoxy-14beta-2'alpha-methylbutanoate-10beta-O-(beta-D-g+)

3D Structure for NP0026728 (2alpha,5alpha-diacetoxy-14beta-2'alpha-methylbutanoate-10beta-O-(beta-D-g+)