NP-MRD: Showing NP-Card for 2alpha,9alpha,10beta-triacetoxy-5alpha,14beta-dihydroxy-4(20),11(12)-taxa+ (NP0027620)

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Record Information

Version

2.0

Created at

2021-06-19 19:43:44 UTC

Updated at

2021-06-29 23:53:50 UTC

NP-MRD ID

NP0027620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2alpha,9alpha,10beta-triacetoxy-5alpha,14beta-dihydroxy-4(20),11(12)-taxa+

Provided By

JEOL Database JEOL Logo

Description

2Alpha,9alpha,10beta-Triacetoxytaxa-4(20),11-diene-5alpha,14beta-diol is also known as 2α,9α,10β-triacetoxytaxa-4(20),11-diene-5α,14β-diol. 2alpha,9alpha,10beta-triacetoxy-5alpha,14beta-dihydroxy-4(20),11(12)-taxa+ is found in Taxus mairei. 2alpha,9alpha,10beta-triacetoxy-5alpha,14beta-dihydroxy-4(20),11(12)-taxa+ was first documented in 2004 (Shen, Y.-C., et al.). Based on a literature review very few articles have been published on 2alpha,9alpha,10beta-Triacetoxytaxa-4(20),11-diene-5alpha,14beta-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121433D          

 72 74  0  0  0  0            999 V2000
    3.7114   -3.7885   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -3.4014   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -4.4471   -0.3694 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4186   -4.3790    0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -4.2066   -1.6999 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1872   -2.7549   -1.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2750   -1.6594   -1.6046 C   0  0  2  0  0  0  0  0  0  0  0  0
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 25 60  1  0  0  0  0
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 25 62  1  0  0  0  0
M  END

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
    3.7114   -3.7885   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -3.4014   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 47  1  6
  3 37  1  6
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
 16 52  1  1
 18 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
  1 35  1  0
  1 36  1  0
  4 38  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 17 53  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
M  END


  Mrv1652306192121433D          

 72 74  0  0  0  0            999 V2000
    3.7114   -3.7885   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -3.4014   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -4.4471   -0.3694 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4186   -4.3790    0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -4.2066   -1.6999 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1872   -2.7549   -1.8989 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2750   -1.6594   -1.6046 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4236   -1.8101   -2.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -1.9502   -0.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7392   -0.8076    0.5366 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8368   -1.3858    1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -0.6661    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817   -1.3592    2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    0.3857    0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.1219    1.6040 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3943   -0.7020    2.7729 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6756   -0.0095    4.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -0.9480    2.6842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7795   -0.5996    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -1.3826    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    0.2595    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    0.2817   -0.9798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8782    1.6467   -1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    1.8636   -2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668    3.3365   -2.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    1.0031   -2.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -0.2309   -1.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1010   -0.2893   -3.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    0.7804   -4.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    0.5155   -5.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.8128   -3.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    1.1261    1.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4233    2.0971    2.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    2.1105    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900   -4.8371   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382   -3.0908   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -5.4633   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -4.5438    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -4.8550   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -4.4888   -2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836   -2.6669   -2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -2.5826   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -1.6923   -3.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -1.0529   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -2.7871   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -2.0515    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -0.2091   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.4888    3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836   -0.7464    2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536   -2.3256    1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    0.7309    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -1.6674    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160   -0.5435    4.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -2.0224    2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -0.4448    3.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -1.3695    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065   -2.4249    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.9659    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -0.3545   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    3.7839   -2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    3.8000   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    3.5047   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    0.4884   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    1.3819   -6.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -0.3548   -5.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    0.3540   -5.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    1.6201    2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    2.6219    2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    2.8572    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    1.6398   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467    2.8021   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    2.7338    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  3  0  0  0
 27  7  1  0  0  0  0
  3  4  1  0  0  0  0
  9 10  1  0  0  0  0
  9 46  1  1  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
 15 32  1  0  0  0  0
 32 33  1  1  0  0  0
  7  6  1  0  0  0  0
 27 28  1  0  0  0  0
  9  2  1  0  0  0  0
 22 23  1  0  0  0  0
  2  3  1  0  0  0  0
 32 34  1  0  0  0  0
  3  5  1  0  0  0  0
 16 17  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  6  0  0  0
 32 21  1  0  0  0  0
 15 51  1  1  0  0  0
 21 19  2  0  0  0  0
 11 12  1  0  0  0  0
 21 22  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 12 14  2  0  0  0  0
  7  9  1  0  0  0  0
 28 29  1  0  0  0  0
 19 18  1  0  0  0  0
 29 31  2  0  0  0  0
 16 18  1  0  0  0  0
 29 30  1  0  0  0  0
 23 24  1  0  0  0  0
 19 20  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 25  1  0  0  0  0
 22 59  1  1  0  0  0
 27 63  1  6  0  0  0
 10 47  1  6  0  0  0
  3 37  1  6  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
 16 52  1  1  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  4 38  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 17 53  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C([H])[H])[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@@]([H])(O[H])C([H])([H])C(=C([C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C1([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O8/c1-12-11-18(31)21-22(32-14(3)27)20-13(2)17(30)9-10-26(20,8)24(34-16(5)29)23(33-15(4)28)19(12)25(21,6)7/h17-18,20-24,30-31H,2,9-11H2,1,3-8H3/t17-,18-,20-,21-,22-,23+,24-,26+/m0/s1

> <INCHI_KEY>
GMEDXTFOPBDYNY-DWQFYZHMSA-N

> <FORMULA>
C26H38O8

> <MOLECULAR_WEIGHT>
478.582

> <EXACT_MASS>
478.256668184

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.42054316391267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,5S,8R,9R,10R,14S)-9,10-bis(acetyloxy)-5,14-dihydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-2-yl acetate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
1.141933390000001

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.00322085825717

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.388058545973728

> <JCHEM_PKA_STRONGEST_BASIC>
-2.898853729740641

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
122.93710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,5S,8R,9R,10R,14S)-9,10-bis(acetyloxy)-5,14-dihydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
    3.7114   -3.7885   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -3.4014   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -4.4471   -0.3694 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4186   -4.3790    0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -4.2066   -1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -2.7549   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -1.6594   -1.6046 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4236   -1.8101   -2.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -1.9502   -0.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7392   -0.8076    0.5366 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8368   -1.3858    1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -0.6661    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817   -1.3592    2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    0.3857    0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.1219    1.6040 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3943   -0.7020    2.7729 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6756   -0.0095    4.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -0.9480    2.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -0.5996    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -1.3826    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736    0.2595    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    0.2817   -0.9798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8782    1.6467   -1.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    1.8636   -2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668    3.3365   -2.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393    1.0031   -2.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2956    0.7804   -4.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    0.5155   -5.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.8128   -3.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    1.1261    1.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4233    2.0971    2.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    2.1105    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900   -4.8371   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2403   -4.8550   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1836   -2.6669   -2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -2.5826   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -1.6923   -3.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -1.0529   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -2.7871   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -2.0515    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -0.2091   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.4888    3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836   -0.7464    2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536   -2.3256    1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    0.7309    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -1.6674    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160   -0.5435    4.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -2.0224    2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -0.4448    3.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -1.3695    1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065   -2.4249    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.9659    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -0.3545   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    3.7839   -2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    3.8000   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    3.5047   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    0.4884   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    1.3819   -6.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -0.3548   -5.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    0.3540   -5.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    1.6201    2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    2.6219    2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    2.8572    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    1.6398   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467    2.8021   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    2.7338    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  3
 27  7  1  0
  3  4  1  0
  9 10  1  0
  9 46  1  1
 10 15  1  0
 10 11  1  0
 15 32  1  0
 32 33  1  1
  7  6  1  0
 27 28  1  0
  9  2  1  0
 22 23  1  0
  2  3  1  0
 32 34  1  0
  3  5  1  0
 16 17  1  0
  5  6  1  0
  7  8  1  6
 32 21  1  0
 15 51  1  1
 21 19  2  0
 11 12  1  0
 21 22  1  0
 12 13  1  0
 15 16  1  0
 12 14  2  0
  7  9  1  0
 28 29  1  0
 19 18  1  0
 29 31  2  0
 16 18  1  0
 29 30  1  0
 23 24  1  0
 19 20  1  0
 24 26  2  0
 22 27  1  0
 24 25  1  0
 22 59  1  1
 27 63  1  6
 10 47  1  6
  3 37  1  6
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
 16 52  1  1
 18 54  1  0
 18 55  1  0
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  1 35  1  0
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  8 43  1  0
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 13 49  1  0
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 30 64  1  0
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 25 60  1  0
 25 61  1  0
 25 62  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       3.711  -3.789  -0.135  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.423  -3.401  -0.161  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.349  -4.447  -0.369  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.419  -4.379   0.703  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.642  -4.207  -1.700  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.187  -2.755  -1.899  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.275  -1.659  -1.605  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.424  -1.810  -2.656  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.870  -1.950  -0.142  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.739  -0.808   0.537  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.837  -1.386   1.302  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.993  -0.666   1.358  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.982  -1.359   2.245  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.207   0.386   0.774  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.013   0.122   1.604  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.394  -0.702   2.773  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.676  -0.010   4.001  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.132  -0.948   2.684  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.780  -0.600   1.356  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.042  -1.383   1.094  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.174   0.260   0.493  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.523   0.282  -0.980  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.878   1.647  -1.281  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.950   1.864  -2.083  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.167   3.337  -2.250  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.639   1.003  -2.612  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.635  -0.231  -1.896  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.101  -0.289  -3.263  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.296   0.780  -4.078  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.314   0.516  -5.420  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.875   1.813  -3.774  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.990   1.126   1.015  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.423   2.097   2.102  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.731   2.111   0.067  0.00  0.00           C+0
HETATM   35  H   UNK     0       3.990  -4.837  -0.201  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.538  -3.091  -0.111  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.761  -5.463  -0.371  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.930  -4.544   1.514  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.240  -4.855  -1.770  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.308  -4.489  -2.524  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.184  -2.667  -2.927  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.678  -2.583  -1.250  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.054  -1.692  -3.681  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.199  -1.053  -2.496  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.912  -2.787  -2.632  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.010  -2.051   0.515  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.171  -0.209  -0.269  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.557  -1.489   3.243  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.884  -0.746   2.330  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.254  -2.326   1.813  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.810   0.731   2.058  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.905  -1.667   2.866  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.316  -0.544   4.730  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.280  -2.022   2.863  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.671  -0.445   3.496  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.677  -1.369   1.987  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.807  -2.425   0.860  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.651  -0.966   0.289  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.385  -0.355  -1.187  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.303   3.784  -2.747  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.332   3.800  -1.274  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.053   3.505  -2.869  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.448   0.488  -1.919  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.154   1.382  -6.068  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.163  -0.355  -5.878  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.390   0.354  -5.314  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.183   1.620   2.873  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.235   2.622   2.620  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.219   2.857   1.638  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.351   1.640  -0.691  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.047   2.802  -0.432  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.430   2.734   0.642  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    1    9    3                                                  
CONECT    3    4    2    5   37                                             
CONECT    4    3   38                                                       
CONECT    5    3    6   39   40                                             
CONECT    6    7    5   41   42                                             
CONECT    7   27    6    8    9                                             
CONECT    8    7   43   44   45                                             
CONECT    9   10   46    2    7                                             
CONECT   10    9   15   11   47                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   48   49   50                                             
CONECT   14   12                                                            
CONECT   15   10   32   51   16                                             
CONECT   16   17   15   18   52                                             
CONECT   17   16   53                                                       
CONECT   18   19   16   54   55                                             
CONECT   19   21   18   20                                                  
CONECT   20   19   56   57   58                                             
CONECT   21   32   19   22                                                  
CONECT   22   23   21   27   59                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25                                                  
CONECT   25   24   60   61   62                                             
CONECT   26   24                                                            
CONECT   27    7   28   22   63                                             
CONECT   28   27   29                                                       
CONECT   29   28   31   30                                                  
CONECT   30   29   64   65   66                                             
CONECT   31   29                                                            
CONECT   32   15   33   34   21                                             
CONECT   33   32   67   68   69                                             
CONECT   34   32   70   71   72                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   27                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END

RDKit          3D

72 74  0  0  0  0  0  0  0  0999 V2000
    3.7114   -3.7885   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -3.4014   -0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4186   -4.3790    0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -4.2066   -1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1872   -2.7549   -1.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -1.6594   -1.6046 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4236   -1.8101   -2.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -1.9502   -0.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7392   -0.8076    0.5366 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8368   -1.3858    1.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -0.6661    1.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817   -1.3592    2.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    0.3857    0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    0.1219    1.6040 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3943   -0.7020    2.7729 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6756   -0.0095    4.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7795   -0.5996    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6393    1.0031   -2.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1010   -0.2893   -3.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    0.7804   -4.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142    0.5155   -5.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.8128   -3.7743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9904    1.1261    1.0149 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4233    2.0971    2.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    2.1105    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900   -4.8371   -0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382   -3.0908   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -5.4633   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9301   -4.5438    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2403   -4.8550   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -4.4888   -2.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836   -2.6669   -2.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -2.5826   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -1.6923   -3.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -1.0529   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9118   -2.7871   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0097   -2.0515    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -0.2091   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568   -1.4888    3.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836   -0.7464    2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536   -2.3256    1.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    0.7309    2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046   -1.6674    2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160   -0.5435    4.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8065   -2.4249    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.9659    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855   -0.3545   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025    3.7839   -2.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    3.8000   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0529    3.5047   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485    0.4884   -1.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    1.3819   -6.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -0.3548   -5.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898    0.3540   -5.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    1.6201    2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    2.6219    2.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    2.8572    1.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    1.6398   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0467    2.8021   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    2.7338    0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  3
 27  7  1  0
  3  4  1  0
  9 10  1  0
  9 46  1  1
 10 15  1  0
 10 11  1  0
 15 32  1  0
 32 33  1  1
  7  6  1  0
 27 28  1  0
  9  2  1  0
 22 23  1  0
  2  3  1  0
 32 34  1  0
  3  5  1  0
 16 17  1  0
  5  6  1  0
  7  8  1  6
 32 21  1  0
 15 51  1  1
 21 19  2  0
 11 12  1  0
 21 22  1  0
 12 13  1  0
 15 16  1  0
 12 14  2  0
  7  9  1  0
 28 29  1  0
 19 18  1  0
 29 31  2  0
 16 18  1  0
 29 30  1  0
 23 24  1  0
 19 20  1  0
 24 26  2  0
 22 27  1  0
 24 25  1  0
 22 59  1  1
 27 63  1  6
 10 47  1  6
  3 37  1  6
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
 16 52  1  1
 18 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
  1 35  1  0
  1 36  1  0
  4 38  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 34 70  1  0
 34 71  1  0
 34 72  1  0
 17 53  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 25 60  1  0
 25 61  1  0
 25 62  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
2a,9a,10b-Triacetoxytaxa-4(20),11-diene-5a,14b-diol	Generator
2Α,9α,10β-triacetoxytaxa-4(20),11-diene-5α,14β-diol	Generator

Chemical Formula

C₂₆H₃₈O₈

Average Mass

478.5820 Da

Monoisotopic Mass

478.25667 Da

IUPAC Name

(1S,2S,3R,5S,8R,9R,10R,14S)-9,10-bis(acetyloxy)-5,14-dihydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-2-yl acetate

Traditional Name

(1S,2S,3R,5S,8R,9R,10R,14S)-9,10-bis(acetyloxy)-5,14-dihydroxy-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.0^{3,8}]pentadec-11-en-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=C([H])[H])[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])[C@@]([H])(O[H])C([H])([H])C(=C([C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C1([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H38O8/c1-12-11-18(31)21-22(32-14(3)27)20-13(2)17(30)9-10-26(20,8)24(34-16(5)29)23(33-15(4)28)19(12)25(21,6)7/h17-18,20-24,30-31H,2,9-11H2,1,3-8H3/t17-,18-,20-,21-,22-,23+,24-,26+/m0/s1

InChI Key

GMEDXTFOPBDYNY-DWQFYZHMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Taxus mairei	JEOL database	Shen, Y.-C., et al, J. Nat. Prod. 67, 2136 (2004)

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	2.54	ALOGPS
logP	1.14	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	14.39	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.94 m³·mol⁻¹	ChemAxon
Polarizability	50.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

9629257

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11454407

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shen, Y.-C., et al. (2004). Shen, Y.-C., et al, J. Nat. Prod. 67, 2136 (2004). J. Nat. Prod..

Showing NP-Card for 2alpha,9alpha,10beta-triacetoxy-5alpha,14beta-dihydroxy-4(20),11(12)-taxa+ (NP0027620)

MOL for NP0027620 (2alpha,9alpha,10beta-triacetoxy-5alpha,14beta-dihydroxy-4(20),11(12)-taxa+)

3D MOL for NP0027620 (2alpha,9alpha,10beta-triacetoxy-5alpha,14beta-dihydroxy-4(20),11(12)-taxa+)

3D SDF for NP0027620 (2alpha,9alpha,10beta-triacetoxy-5alpha,14beta-dihydroxy-4(20),11(12)-taxa+)

3D-SDF for NP0027620 (2alpha,9alpha,10beta-triacetoxy-5alpha,14beta-dihydroxy-4(20),11(12)-taxa+)

PDB for NP0027620 (2alpha,9alpha,10beta-triacetoxy-5alpha,14beta-dihydroxy-4(20),11(12)-taxa+)

3D PDB for NP0027620 (2alpha,9alpha,10beta-triacetoxy-5alpha,14beta-dihydroxy-4(20),11(12)-taxa+)

SMILES for NP0027620 (2alpha,9alpha,10beta-triacetoxy-5alpha,14beta-dihydroxy-4(20),11(12)-taxa+)

INCHI for NP0027620 (2alpha,9alpha,10beta-triacetoxy-5alpha,14beta-dihydroxy-4(20),11(12)-taxa+)

Structure for NP0027620 (2alpha,9alpha,10beta-triacetoxy-5alpha,14beta-dihydroxy-4(20),11(12)-taxa+)

3D Structure for NP0027620 (2alpha,9alpha,10beta-triacetoxy-5alpha,14beta-dihydroxy-4(20),11(12)-taxa+)