NP-MRD: Showing NP-Card for 1beta-hydroxy-10-deacetyl-10-glycolylbaccatin I (NP0029445)

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Record Information

Version

2.0

Created at

2021-06-19 21:04:11 UTC

Updated at

2021-06-29 23:56:48 UTC

NP-MRD ID

NP0029445

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1beta-hydroxy-10-deacetyl-10-glycolylbaccatin I

Provided By

JEOL Database JEOL Logo

Description

1beta-hydroxy-10-deacetyl-10-glycolylbaccatin I is found in Taxus canadensis. 1beta-hydroxy-10-deacetyl-10-glycolylbaccatin I was first documented in 2000 (Zhanga, J., et al.). Based on a literature review very few articles have been published on (4R)-2alpha,5alpha,7beta,9alpha,13alpha-Pentaacetoxy-4,20-epoxy-10beta-(hydroxyacetyloxy)taxa-11-ene-1-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123043D          

 91 94  0  0  0  0            999 V2000
    2.0438   -5.1824    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -4.9566    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776   -5.8512   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -3.6276    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -3.2867   -0.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3735   -3.3494   -0.2251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2667   -2.0975   -0.4123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6160   -2.6199   -0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -1.0931    0.8500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9018   -1.6998    1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -1.4654    2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834   -2.0880    3.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013   -0.8535    1.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -0.5845    1.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4692    0.9549    0.9347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3774    1.8687    1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    1.2509    1.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3915    2.6200    0.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    2.8267    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    4.2745    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    1.9597    0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    0.9866    2.7191 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1741   -0.4728    3.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0987   -1.2831    2.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561   -1.3750    2.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -2.0234    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -0.9463    3.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -0.9236    2.7283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6968   -2.1231    3.5379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1871   -0.7938    3.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    1.3521   -0.5828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4650    2.7616   -0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397    3.5350   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    4.9495   -1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    3.1372   -2.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    0.5136   -1.7217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4682    0.9749   -3.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436    1.8923   -3.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    2.3610   -3.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    2.2682   -4.9966 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5241    3.3638   -5.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -0.9673   -1.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -1.9220   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -1.7133   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464   -1.4102   -1.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0674   -2.4075   -2.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -0.3649   -2.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666   -5.1236    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -6.1740    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -4.4443    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -4.0216   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -3.6139    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -4.2127   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460   -1.8822   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.2060    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679   -1.6820    4.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655   -3.1734    3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8481   -1.8529    3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353   -1.1455    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301    1.7833    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    1.6211    2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    2.9246    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388    0.5913    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    4.5423   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    4.8909    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    4.4529   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    1.6398    3.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    1.2620    2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498   -0.6140    4.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -2.5230    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -2.7795    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916   -1.2632    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -2.5500    4.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.8663    3.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    1.2887   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    5.5899   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    5.2983   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    5.0135   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    0.6470   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    2.5563   -4.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    1.4076   -5.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    3.2734   -5.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -1.4500   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -0.9366   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -2.6294   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -3.2495   -2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -1.8855   -3.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -2.8408   -3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536    0.2797   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    0.2634   -3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692   -0.8655   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 44  1  0  0  0  0
  7  8  1  6  0  0  0
 15 14  1  0  0  0  0
 45 46  1  6  0  0  0
 45 42  1  0  0  0  0
 45 47  1  0  0  0  0
 42 43  2  0  0  0  0
 36 37  1  0  0  0  0
 43  5  1  0  0  0  0
 15 16  1  1  0  0  0
 10 11  1  0  0  0  0
 15 17  1  0  0  0  0
 11 12  1  0  0  0  0
 14 28  1  0  0  0  0
 11 13  2  0  0  0  0
  5  4  1  0  0  0  0
 23 22  1  0  0  0  0
 31 32  1  0  0  0  0
 22 17  1  0  0  0  0
 37 38  1  0  0  0  0
 23 28  1  0  0  0  0
 38 40  1  0  0  0  0
  6  7  1  0  0  0  0
 38 39  2  0  0  0  0
 30 29  1  0  0  0  0
  6  5  1  0  0  0  0
 18 19  1  0  0  0  0
 36 31  1  0  0  0  0
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 24 25  1  0  0  0  0
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 14  9  1  0  0  0  0
 25 27  2  0  0  0  0
 17 18  1  0  0  0  0
  4  2  1  0  0  0  0
  9  7  1  0  0  0  0
  2  1  1  0  0  0  0
 28 30  1  1  0  0  0
  2  3  2  0  0  0  0
 42 36  1  0  0  0  0
 40 41  1  0  0  0  0
 14 59  1  6  0  0  0
 32 33  1  0  0  0  0
  7 45  1  0  0  0  0
 33 34  1  0  0  0  0
  9 10  1  0  0  0  0
 33 35  2  0  0  0  0
  6 52  1  0  0  0  0
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 36 79  1  1  0  0  0
 31 75  1  6  0  0  0
  9 55  1  6  0  0  0
 44 83  1  0  0  0  0
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 22 67  1  0  0  0  0
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  1 48  1  0  0  0  0
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 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
M  END

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
    2.0438   -5.1824    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -4.9566    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776   -5.8512   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -3.6276    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -3.2867   -0.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3735   -3.3494   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -2.0975   -0.4123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6160   -2.6199   -0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -1.0931    0.8500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9018   -1.6998    1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -1.4654    2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834   -2.0880    3.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013   -0.8535    1.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -0.5845    1.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4692    0.9549    0.9347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3774    1.8687    1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    1.2509    1.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3915    2.6200    0.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    2.8267    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    4.2745    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    1.9597    0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    0.9866    2.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -0.4728    3.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0987   -1.2831    2.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561   -1.3750    2.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -2.0234    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -0.9463    3.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -0.9236    2.7283 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.1871   -0.7938    3.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5241    3.3638   -5.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9536   -1.7133   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464   -1.4102   -1.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0421   -0.3649   -2.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666   -5.1236    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -6.1740    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8743   -4.2127   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460   -1.8822   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192123043D          

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M  END
> <DATABASE_ID>
NP0029445

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(=O)O[C@]1([H])C2=C(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@](O[H])([C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@]4(OC4([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O15/c1-14-20(42-15(2)34)11-32(40)28(46-19(6)38)26-30(9,21(43-16(3)35)10-22(44-17(4)36)31(26)13-41-31)27(45-18(5)37)25(47-23(39)12-33)24(14)29(32,7)8/h20-22,25-28,33,40H,10-13H2,1-9H3/t20-,21-,22-,25+,26-,27-,28-,30+,31+,32+/m0/s1

> <INCHI_KEY>
LMGVSEPJIRJADE-ODKOIPMMSA-N

> <FORMULA>
C32H44O15

> <MOLECULAR_WEIGHT>
668.689

> <EXACT_MASS>
668.268020717

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.28642482669302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',7',9',13'-pentakis(acetyloxy)-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0^{3,8}]pentadecan]-11'-en-10'-yl 2-hydroxyacetate

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
-1.2726826973333347

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.506407795152857

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.891680510425076

> <JCHEM_PKA_STRONGEST_BASIC>
-3.554016815188125

> <JCHEM_POLAR_SURFACE_AREA>
210.79

> <JCHEM_REFRACTIVITY>
154.52640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',7',9',13'-pentakis(acetyloxy)-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0^{3,8}]pentadecan]-11'-en-10'-yl hydroxyacetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
    2.0438   -5.1824    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -4.9566    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776   -5.8512   -0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9832   -3.6276    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -3.2867   -0.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3735   -3.3494   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -2.0975   -0.4123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6160   -2.6199   -0.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -1.0931    0.8500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9018   -1.6998    1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -1.4654    2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7834   -2.0880    3.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013   -0.8535    1.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -0.5845    1.3048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4692    0.9549    0.9347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3774    1.8687    1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    1.2509    1.2545 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3915    2.6200    0.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6554    2.8267    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521    4.2745    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    1.9597    0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    0.9866    2.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1741   -0.4728    3.0702 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0987   -1.2831    2.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3561   -1.3750    2.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2805   -2.0234    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -0.9463    3.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -0.9236    2.7283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6968   -2.1231    3.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871   -0.7938    3.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896    1.3521   -0.5828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4650    2.7616   -0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397    3.5350   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    4.9495   -1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    3.1372   -2.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1025    0.5136   -1.7217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4682    0.9749   -3.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436    1.8923   -3.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3662    2.3610   -3.1337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    2.2682   -4.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    3.3638   -5.5663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -0.9673   -1.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -1.9220   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -1.7133   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464   -1.4102   -1.7847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0674   -2.4075   -2.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -0.3649   -2.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0666   -5.1236    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -6.1740    2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8821   -4.4443    2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -4.0216   -1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -3.6139    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743   -4.2127   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460   -1.8822   -0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654   -0.2060    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679   -1.6820    4.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655   -3.1734    3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8481   -1.8529    3.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353   -1.1455    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301    1.7833    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    1.6211    2.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026    2.9246    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6388    0.5913    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458    4.5423   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    4.8909    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    4.4529   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    1.6398    3.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    1.2620    2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3498   -0.6140    4.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -2.5230    2.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -2.7795    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916   -1.2632    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -2.5500    4.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.8663    3.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649    1.2887   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    5.5899   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6246    5.2983   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    5.0135   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747    0.6470   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358    2.5563   -4.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    1.4076   -5.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538    3.2734   -5.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -1.4500   -0.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091   -0.9366   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -2.6294   -1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -3.2495   -2.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -1.8855   -3.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728   -2.8408   -3.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536    0.2797   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478    0.2634   -3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692   -0.8655   -2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 44  1  0
  7  8  1  6
 15 14  1  0
 45 46  1  6
 45 42  1  0
 45 47  1  0
 42 43  2  0
 36 37  1  0
 43  5  1  0
 15 16  1  1
 10 11  1  0
 15 17  1  0
 11 12  1  0
 14 28  1  0
 11 13  2  0
  5  4  1  0
 23 22  1  0
 31 32  1  0
 22 17  1  0
 37 38  1  0
 23 28  1  0
 38 40  1  0
  6  7  1  0
 38 39  2  0
 30 29  1  0
  6  5  1  0
 18 19  1  0
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 19 20  1  0
 31 15  1  0
 19 21  2  0
 28 29  1  0
 24 25  1  0
 23 24  1  0
 25 26  1  0
 14  9  1  0
 25 27  2  0
 17 18  1  0
  4  2  1  0
  9  7  1  0
  2  1  1  0
 28 30  1  1
  2  3  2  0
 42 36  1  0
 40 41  1  0
 14 59  1  6
 32 33  1  0
  7 45  1  0
 33 34  1  0
  9 10  1  0
 33 35  2  0
  6 52  1  0
  6 53  1  0
  5 51  1  6
 36 79  1  1
 31 75  1  6
  9 55  1  6
 44 83  1  0
 44 84  1  0
 44 85  1  0
 22 67  1  0
 22 68  1  0
 17 63  1  6
 23 69  1  1
 29 73  1  0
 29 74  1  0
  8 54  1  0
 46 86  1  0
 46 87  1  0
 46 88  1  0
 47 89  1  0
 47 90  1  0
 47 91  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 12 56  1  0
 12 57  1  0
 12 58  1  0
 40 80  1  0
 40 81  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 41 82  1  0
 34 76  1  0
 34 77  1  0
 34 78  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       2.044  -5.182   1.630  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.078  -4.957   0.509  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.478  -5.851  -0.069  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.983  -3.628   0.224  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.054  -3.287  -0.833  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.373  -3.349  -0.225  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.267  -2.098  -0.412  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.616  -2.620  -0.492  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.191  -1.093   0.850  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.902  -1.700   1.957  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.237  -1.465   2.056  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.783  -2.088   3.302  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.901  -0.854   1.229  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.756  -0.585   1.305  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.469   0.955   0.935  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.377   1.869   1.812  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.042   1.251   1.254  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.391   2.620   0.978  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.655   2.827   0.509  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.852   4.274   0.183  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.506   1.960   0.362  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.396   0.987   2.719  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.174  -0.473   3.070  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.099  -1.283   2.314  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.356  -1.375   2.830  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.281  -2.023   1.847  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.707  -0.946   3.920  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.235  -0.924   2.728  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.697  -2.123   3.538  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.187  -0.794   3.789  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.790   1.352  -0.583  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.465   2.762  -0.771  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.340   3.535  -1.467  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.851   4.949  -1.513  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.361   3.137  -2.007  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.103   0.514  -1.722  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.468   0.975  -3.036  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.344   1.892  -3.620  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.366   2.361  -3.134  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.184   2.268  -4.997  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.524   3.364  -5.566  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.469  -0.967  -1.684  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.463  -1.922  -1.402  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.954  -1.713  -1.522  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.946  -1.410  -1.785  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.067  -2.408  -2.991  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.042  -0.365  -2.155  0.00  0.00           C+0
HETATM   48  H   UNK     0       3.067  -5.124   1.252  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.873  -6.174   2.059  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.882  -4.444   2.420  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.165  -4.022  -1.641  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.340  -3.614   0.839  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.874  -4.213  -0.688  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.246  -1.882  -0.356  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.765  -0.206   0.586  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.268  -1.682   4.176  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.665  -3.173   3.255  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.848  -1.853   3.388  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.035  -1.145   0.730  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.430   1.783   1.523  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.325   1.621   2.875  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.103   2.925   1.717  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.639   0.591   0.614  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.246   4.542  -0.686  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.584   4.891   1.044  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.906   4.453  -0.051  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.818   1.640   3.383  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.444   1.262   2.888  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.350  -0.614   4.145  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.090  -2.523   2.386  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.751  -2.780   1.264  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.692  -1.263   1.179  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.032  -2.550   4.282  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.351  -2.866   3.107  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.865   1.289  -0.689  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.635   5.590  -1.927  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.625   5.298  -0.502  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.035   5.013  -2.149  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.975   0.647  -1.594  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.236   2.556  -4.915  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.081   1.408  -5.663  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.454   3.273  -5.282  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.389  -1.450  -0.555  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.209  -0.937  -2.248  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.435  -2.629  -1.882  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.375  -3.249  -2.962  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.876  -1.886  -3.937  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.073  -2.841  -3.052  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.354   0.280  -1.336  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.748   0.263  -3.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.969  -0.866  -2.466  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   43    4    6   51                                             
CONECT    6    7    5   52   53                                             
CONECT    7    8    6    9   45                                             
CONECT    8    7   54                                                       
CONECT    9   14    7   10   55                                             
CONECT   10   11    9                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   56   57   58                                             
CONECT   13   11                                                            
CONECT   14   15   28    9   59                                             
CONECT   15   14   16   17   31                                             
CONECT   16   15   60   61   62                                             
CONECT   17   15   22   18   63                                             
CONECT   18   19   17                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   64   65   66                                             
CONECT   21   19                                                            
CONECT   22   23   17   67   68                                             
CONECT   23   22   28   24   69                                             
CONECT   24   25   23                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   70   71   72                                             
CONECT   27   25                                                            
CONECT   28   14   23   29   30                                             
CONECT   29   30   28   73   74                                             
CONECT   30   29   28                                                       
CONECT   31   32   36   15   75                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   76   77   78                                             
CONECT   35   33                                                            
CONECT   36   37   31   42   79                                             
CONECT   37   36   38                                                       
CONECT   38   37   40   39                                                  
CONECT   39   38                                                            
CONECT   40   38   41   80   81                                             
CONECT   41   40   82                                                       
CONECT   42   45   43   36                                                  
CONECT   43   44   42    5                                                  
CONECT   44   43   83   84   85                                             
CONECT   45   46   42   47    7                                             
CONECT   46   45   86   87   88                                             
CONECT   47   45   89   90   91                                             
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   14                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   36                                                            
CONECT   80   40                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   44                                                            
CONECT   84   44                                                            
CONECT   85   44                                                            
CONECT   86   46                                                            
CONECT   87   46                                                            
CONECT   88   46                                                            
CONECT   89   47                                                            
CONECT   90   47                                                            
CONECT   91   47                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  188    0
END

RDKit          3D

91 94  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
(4R)-2a,5a,7b,9a,13a-Pentaacetoxy-4,20-epoxy-10b-(hydroxyacetyloxy)taxa-11-ene-1-ol	Generator
(4R)-2Α,5α,7β,9α,13α-pentaacetoxy-4,20-epoxy-10β-(hydroxyacetyloxy)taxa-11-ene-1-ol	Generator

Chemical Formula

C₃₂H₄₄O₁₅

Average Mass

668.6890 Da

Monoisotopic Mass

668.26802 Da

IUPAC Name

(1'S,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',7',9',13'-pentakis(acetyloxy)-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0^{3,8}]pentadecan]-11'-en-10'-yl 2-hydroxyacetate

Traditional Name

(1'S,2R,2'S,3'R,5'S,7'S,8'S,9'R,10'R,13'S)-2',5',7',9',13'-pentakis(acetyloxy)-1'-hydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.0^{3,8}]pentadecan]-11'-en-10'-yl hydroxyacetate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(=O)O[C@]1([H])C2=C(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@](O[H])([C@@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@]4(OC4([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H44O15/c1-14-20(42-15(2)34)11-32(40)28(46-19(6)38)26-30(9,21(43-16(3)35)10-22(44-17(4)36)31(26)13-41-31)27(45-18(5)37)25(47-23(39)12-33)24(14)29(32,7)8/h20-22,25-28,33,40H,10-13H2,1-9H3/t20-,21-,22-,25+,26-,27-,28-,30+,31+,32+/m0/s1

InChI Key

LMGVSEPJIRJADE-ODKOIPMMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taxus canadensis	JEOL database	Zhanga, J., et al, Phytochemistry 54, 221 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Taxane diterpenoid
Tertiary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Carbonyl group
Organic oxide
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.42	ALOGPS
logP	-1.3	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.89	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	210.79 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	154.53 m³·mol⁻¹	ChemAxon
Polarizability	65.29 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

32679584

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101059775

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhanga, J., et al. (2000). Zhanga, J., et al, Phytochemistry 54, 221 (2000). Phytochem..

Showing NP-Card for 1beta-hydroxy-10-deacetyl-10-glycolylbaccatin I (NP0029445)

MOL for NP0029445 (1beta-hydroxy-10-deacetyl-10-glycolylbaccatin I)

3D MOL for NP0029445 (1beta-hydroxy-10-deacetyl-10-glycolylbaccatin I)

3D SDF for NP0029445 (1beta-hydroxy-10-deacetyl-10-glycolylbaccatin I)

3D-SDF for NP0029445 (1beta-hydroxy-10-deacetyl-10-glycolylbaccatin I)

PDB for NP0029445 (1beta-hydroxy-10-deacetyl-10-glycolylbaccatin I)

3D PDB for NP0029445 (1beta-hydroxy-10-deacetyl-10-glycolylbaccatin I)

SMILES for NP0029445 (1beta-hydroxy-10-deacetyl-10-glycolylbaccatin I)

INCHI for NP0029445 (1beta-hydroxy-10-deacetyl-10-glycolylbaccatin I)

Structure for NP0029445 (1beta-hydroxy-10-deacetyl-10-glycolylbaccatin I)

3D Structure for NP0029445 (1beta-hydroxy-10-deacetyl-10-glycolylbaccatin I)