NP-MRD: Showing NP-Card for 3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate (NP0296097)

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Record Information

Version

2.0

Created at

2022-09-10 05:28:53 UTC

Updated at

2022-09-10 05:28:53 UTC

NP-MRD ID

NP0296097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate

Description

3,4,6,11-Tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]Heptadecan-8-yl 3-phenylprop-2-enoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate is found in Taxus canadensis, Taxus cuspidata and Taxus wallichiana. 3,4,6,11-Tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]Heptadecan-8-yl 3-phenylprop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161507462D          

 50 54  0  0  0  0            999 V2000
    6.0349   -0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -1.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148   -0.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873    0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    1.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    0.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1798    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0275    0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7834    0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8751   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109   -0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    2.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -1.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    0.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -1.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -1.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -1.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -0.3792    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
  5 49  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

 94 98  0  0  0  0  0  0  0  0999 V2000
    1.6095    1.8138    1.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4307    0.4586    0.7180 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.4913    1.0025    1.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9215    0.1655    0.2948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8696   -0.8001   -0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9798    0.4164   -0.7973 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0965    3.9124   -2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7724   -0.6857   -2.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
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 46 90  1  0
 47 91  1  0
 48 92  1  0
 49 93  1  0
 50 94  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  6
  4 54  1  1
  7 55  1  0
  7 56  1  0
  7 57  1  0
  9 58  1  1
 10 59  1  0
 10 60  1  0
 14 61  1  0
 14 62  1  0
 14 63  1  0
 16 64  1  0
 16 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 20 69  1  0
 21 70  1  6
 24 71  1  0
 24 72  1  0
 24 73  1  0
 26 74  1  1
 29 75  1  0
 29 76  1  0
 29 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  END


  Mrv1533004161507462D          

 50 54  0  0  0  0            999 V2000
    6.0349   -0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -1.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6148   -0.7329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873    0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    1.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    1.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    0.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1798    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0275    0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7834    0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8751   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2109   -0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    2.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8070    2.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    0.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9186   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   -1.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917    0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521    0.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8203    1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8646    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994   -1.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815   -1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -1.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -1.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215   -2.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4100   -1.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815   -0.3792    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
  5 49  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC(OC(=O)C=CC2=CC=CC=C2)C(=C)C2C(OC(C)=O)C3CC(=O)C4(C)OCC3(C)C4(O)C(OC(C)=O)C(OC(C)=O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C37H44O13/c1-19-26(50-29(43)15-14-24-12-10-9-11-13-24)17-28(46-20(2)38)35(7)30(19)31(47-21(3)39)25-16-27(42)36(8)37(44,34(25,6)18-45-36)33(49-23(5)41)32(35)48-22(4)40/h9-15,25-26,28,30-33,44H,1,16-18H2,2-8H3

> <INCHI_KEY>
FQCUWQFKTUBVLA-UHFFFAOYSA-N

> <FORMULA>
C37H44O13

> <MOLECULAR_WEIGHT>
696.746

> <EXACT_MASS>
696.278191477

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.85903979142299

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.3925617256666656

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.25292147614795

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.150065663670372

> <JCHEM_PKA_STRONGEST_BASIC>
-4.04528322683061

> <JCHEM_POLAR_SURFACE_AREA>
178.02999999999997

> <JCHEM_REFRACTIVITY>
172.60310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      11.265  -1.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.025  -1.985   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.197  -3.516   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.614  -1.368   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.443   0.162   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.683   1.076   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.512   2.606   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.752   3.520   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.163   2.903   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.334   1.372   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.402   3.816   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.813   3.199   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.985   1.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.396   1.052   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.567  -0.478   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.327  -1.392   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.916  -0.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.745   0.755   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.101   3.223   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.139   4.372   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.861   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.419   3.021   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.240   4.550   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.475   5.470   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.296   7.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.889   4.861   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.005   1.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.581  -0.173   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.163  -0.799   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.566  -2.218   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.665   0.534   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.348  -0.266   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.657   1.653   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.531   2.906   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.008   2.439   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.635   3.845   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.481   0.933   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.849   1.640   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.576  -0.509   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.919  -1.901   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.005  -3.549   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.522  -2.935   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.139  -4.559   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.132  -0.448   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.854  -1.808   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.038  -3.114   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.760  -4.474   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.499  -3.059   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.032   0.779   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.432  -0.708   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   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    7   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   49                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   37                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   27   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   31   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44    5   21   50                                             
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
3,4,6,11-Tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0,.0,]heptadecan-8-yl 3-phenylprop-2-enoic acid	Generator
3,4,6,11-Tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₇H₄₄O₁₃

Average Mass

696.7460 Da

Monoisotopic Mass

696.27819 Da

IUPAC Name

3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate

Traditional Name

3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC(OC(=O)C=CC2=CC=CC=C2)C(=C)C2C(OC(C)=O)C3CC(=O)C4(C)OCC3(C)C4(O)C(OC(C)=O)C(OC(C)=O)C12C

InChI Identifier

InChI=1S/C37H44O13/c1-19-26(50-29(43)15-14-24-12-10-9-11-13-24)17-28(46-20(2)38)35(7)30(19)31(47-21(3)39)25-16-27(42)36(8)37(44,34(25,6)18-45-36)33(49-23(5)41)32(35)48-22(4)40/h9-15,25-26,28,30-33,44H,1,16-18H2,2-8H3

InChI Key

FQCUWQFKTUBVLA-UHFFFAOYSA-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 canadensis	LOTUS Database	35616633
Taxus cuspidata	LOTUS Database	35616633
Taxus wallichiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Styrene
Fatty acid ester
Oxepane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Ketone
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
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	2.71	ALOGPS
logP	2.39	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	178.03 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	172.6 m³·mol⁻¹	ChemAxon
Polarizability	70.86 Å³	ChemAxon
Number of Rings	5	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

5256933

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate (NP0296097)

MOL for NP0296097 (3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate)

3D MOL for NP0296097 (3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate)

3D SDF for NP0296097 (3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate)

3D-SDF for NP0296097 (3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate)

PDB for NP0296097 (3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate)

3D PDB for NP0296097 (3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate)

SMILES for NP0296097 (3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate)

INCHI for NP0296097 (3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate)

Structure for NP0296097 (3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate)

3D Structure for NP0296097 (3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl 3-phenylprop-2-enoate)