NP-MRD: Showing NP-Card for (1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-16-yl acetate (NP0313540)

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Record Information

Version

2.0

Created at

2022-09-11 11:10:06 UTC

Updated at

2022-09-11 11:10:06 UTC

NP-MRD ID

NP0313540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-16-yl acetate

Description

(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]Hexadec-6-en-16-yl acetate 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. (1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-16-yl acetate is found in Taxus wallichiana. Based on a literature review very few articles have been published on (1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]Hexadec-6-en-16-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112213102D          

 51 56  0  0  1  0            999 V2000
    9.3780    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9148    0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5633    1.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593    1.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1885    0.8096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4241    1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927    0.4888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0422    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6471    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024    2.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116    2.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287   -0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   -0.9891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8260   -1.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731   -1.2583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7780   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2358   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434   -3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4478   -4.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -4.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -5.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707   -4.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -3.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764   -0.8165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6151   -1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -1.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4415   -2.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -2.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2345    3.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    0.0037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0733    0.5846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5280    1.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983   -0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8233    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    0.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 42 37  1  1  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
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   -3.8256   -2.7575    5.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580   -2.8947    4.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539   -2.6524    2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 28 26  1  0
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 23 24  1  0
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 17 15  1  0
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 37 38  1  6
 38 39  1  0
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  7  8  1  1
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  8 10  1  0
  8 11  1  0
 13  5  1  0
 12  7  1  0
 51 46  1  0
 26 42  1  0
 25 20  1  0
 34 37  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  1
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 43 94  1  1
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 49 99  1  0
 50100  1  0
 51101  1  0
 42 93  1  6
 36 88  1  0
 36 89  1  0
 34 87  1  6
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 33 86  1  0
 28 81  1  1
 31 82  1  0
 31 83  1  0
 31 84  1  0
 27 78  1  0
 27 79  1  0
 27 80  1  0
 17 70  1  1
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 15 68  1  6
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 14 65  1  0
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 40 90  1  0
 40 91  1  0
 40 92  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
M  END


  Mrv1652309112213102D          

 51 56  0  0  1  0            999 V2000
    9.3780    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9148    0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5633    1.4314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593    1.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1885    0.8096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4241    1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927    0.4888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0422    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6471    2.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024    2.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4116    2.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8287   -0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   -0.9891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8260   -1.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731   -1.2583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7780   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2358   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434   -3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4478   -4.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -4.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -5.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707   -4.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -3.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764   -0.8165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6151   -1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106   -1.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4415   -2.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123   -2.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479   -2.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669   -0.1503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5797    0.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3509    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    0.3368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9697    1.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1489    3.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345    3.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    0.0037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0733    0.5846    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5280    1.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983   -0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    0.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 42 37  1  1  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0313540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@]2([C@@H](OCC3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OCC3=CC=CC=C3)[C@H](O)C2=C1C)OC(C)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H50O11/c1-23-29(49-24(2)41)19-39(37(5,6)45)32(23)33(44)35(46-20-27-14-10-8-11-15-27)38(7)30(50-25(3)42)18-31-40(22-48-31,51-26(4)43)34(38)36(39)47-21-28-16-12-9-13-17-28/h8-17,29-31,33-36,44-45H,18-22H2,1-7H3/t29-,30-,31+,33+,34-,35-,36-,38+,39-,40-/m0/s1

> <INCHI_KEY>
MYYARIPSSLDFOS-RFZPIIRGSA-N

> <FORMULA>
C40H50O11

> <MOLECULAR_WEIGHT>
706.829

> <EXACT_MASS>
706.33531243

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
74.62689310686491

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0^{3,7}.0^{13,16}]hexadec-6-en-16-yl acetate

> <JCHEM_LOGP>
2.7173674456666657

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.688852311474516

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.513607369397818

> <JCHEM_PKA_STRONGEST_BASIC>
-2.951943078157262

> <JCHEM_POLAR_SURFACE_AREA>
147.05

> <JCHEM_REFRACTIVITY>
184.44889999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0^{3,7}.0^{13,16}]hexadec-6-en-16-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      17.506   0.307   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.641   1.640   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.852   2.672   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.044   1.975   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.418   1.511   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.992   2.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.000   0.912   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.279   2.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.408   4.172   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.204   4.666   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.102   3.924   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.814  -0.395   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.308  -0.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.614  -0.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.299  -1.846   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.742  -2.507   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.843  -2.349   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.786  -3.733   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.640  -5.141   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.908  -6.602   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.036  -7.651   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.692  -9.152   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.220  -9.605   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.092  -8.556   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.436  -7.055   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.543  -1.524   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.615  -3.130   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.300  -2.433   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.424  -4.019   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.063  -5.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.736  -6.665   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.449  -5.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.891  -1.812   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.725  -0.281   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.815   0.962   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.255   1.965   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.968   0.629   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.410   2.498   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.193   4.439   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.745   6.025   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.038   5.654   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.377   0.007   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.470   1.091   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.452   2.640   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.589   3.006   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.815   1.484   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.473   0.092   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.597  -1.175   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.062  -1.049   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.404   0.343   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.280   1.609   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12   43                                             
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    7   13   15                                                  
CONECT   13   12    5   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   17   27   28   42                                             
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   34   38   42                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   26   43                                                  
CONECT   43   42    7   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,11-Bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0,.0,]hexadec-6-en-16-yl acetic acid	Generator

Chemical Formula

C₄₀H₅₀O₁₁

Average Mass

706.8290 Da

Monoisotopic Mass

706.33531 Da

IUPAC Name

(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0^{3,7}.0^{13,16}]hexadec-6-en-16-yl acetate

Traditional Name

(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0^{3,7}.0^{13,16}]hexadec-6-en-16-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@]2([C@@H](OCC3=CC=CC=C3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OCC3=CC=CC=C3)[C@H](O)C2=C1C)OC(C)=O)C(C)(C)O

InChI Identifier

InChI=1S/C40H50O11/c1-23-29(49-24(2)41)19-39(37(5,6)45)32(23)33(44)35(46-20-27-14-10-8-11-15-27)38(7)30(50-25(3)42)18-31-40(22-48-31,51-26(4)43)34(38)36(39)47-21-28-16-12-9-13-17-28/h8-17,29-31,33-36,44-45H,18-22H2,1-7H3/t29-,30-,31+,33+,34-,35-,36-,38+,39-,40-/m0/s1

InChI Key

MYYARIPSSLDFOS-RFZPIIRGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 wallichiana	LOTUS Database	35616633

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

11(15->1)-abeotaxane diterpenoid
Benzylether
Tricarboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Oxetane
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.72	ChemAxon
pKa (Strongest Acidic)	13.51	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147.05 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	184.45 m³·mol⁻¹	ChemAxon
Polarizability	74.63 Å³	ChemAxon
Number of Rings	6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163193189

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-16-yl acetate (NP0313540)

MOL for NP0313540 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-16-yl acetate)

3D MOL for NP0313540 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-16-yl acetate)

3D SDF for NP0313540 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-16-yl acetate)

3D-SDF for NP0313540 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-16-yl acetate)

PDB for NP0313540 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-16-yl acetate)

3D PDB for NP0313540 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-16-yl acetate)

SMILES for NP0313540 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-16-yl acetate)

INCHI for NP0313540 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-16-yl acetate)

Structure for NP0313540 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-16-yl acetate)

3D Structure for NP0313540 ((1r,2s,3s,5s,8r,9r,10s,11s,13r,16s)-5,11-bis(acetyloxy)-2,9-bis(benzyloxy)-8-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.0³,⁷.0¹³,¹⁶]hexadec-6-en-16-yl acetate)