NP-MRD: Showing NP-Card for (1r,2r,3r,4r,5s,7r,8s,9r,10r,11s,14r)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl benzoate (NP0189067)

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Record Information

Version

2.0

Created at

2022-09-04 05:29:50 UTC

Updated at

2022-09-04 05:29:50 UTC

NP-MRD ID

NP0189067

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4r,5s,7r,8s,9r,10r,11s,14r)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl benzoate

Description

(1R,2R,3R,4R,5S,7R,8S,9R,10R,11S,14R)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]Hexadec-12-en-8-yl benzoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1r,2r,3r,4r,5s,7r,8s,9r,10r,11s,14r)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl benzoate is found in Euphorbia kopetdaghi. Based on a literature review very few articles have been published on (1R,2R,3R,4R,5S,7R,8S,9R,10R,11S,14R)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]Hexadec-12-en-8-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042207292D          

 50 54  0  0  1  0            999 V2000
    5.6054   -1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -0.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581   -0.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    0.1411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2977    0.7210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1387    0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118    1.3340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9279    1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    3.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193    1.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    2.0723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0469    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    3.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    4.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    4.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    5.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656    4.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2355    4.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    3.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    2.0434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4977    2.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    1.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4937    0.1728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6742    0.0776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3130    1.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    3.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    3.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8209    0.9301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7988   -1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9780    0.5200    0.0000 C   0  0  1  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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
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  9 14  1  0  0  0  0
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 34 35  2  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 41 43  2  0  0  0  0
 36 44  1  0  0  0  0
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 45 50  1  0  0  0  0
 50  5  1  6  0  0  0
  9 50  1  0  0  0  0
M  END

     RDKit          3D

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 14 15  1  0
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 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  5  6  1  0
 44 28  1  0
 23 18  1  0
 14  9  1  0
 29 28  1  0
  7 56  1  0
  7 57  1  0
  7 58  1  0
  6 55  1  6
  8 59  1  0
  8 60  1  0
 12 61  1  0
 12 62  1  0
 12 63  1  0
 50 96  1  6
  5 54  1  1
  1 51  1  0
  1 52  1  0
  1 53  1  0
 45 92  1  1
 48 93  1  0
 48 94  1  0
 48 95  1  0
 27 73  1  0
 27 74  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 44 91  1  1
 36 81  1  6
 35 80  1  0
 34 79  1  0
 29 75  1  6
 32 76  1  0
 32 77  1  0
 32 78  1  0
 38 82  1  0
 38 83  1  0
 38 84  1  0
 39 85  1  0
 39 86  1  0
 39 87  1  0
 42 88  1  0
 42 89  1  0
 42 90  1  0
 14 64  1  6
 19 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 23 69  1  0
M  END


  Mrv1652309042207292D          

 50 54  0  0  1  0            999 V2000
    5.6054   -1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424   -1.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -0.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2581   -0.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    0.1411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2977    0.7210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1387    0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118    1.3340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9279    1.8619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7064    2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    3.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193    1.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    2.0723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0469    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    3.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    4.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    4.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    5.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2656    4.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2355    4.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    3.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848    2.0434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4977    2.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    1.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127    0.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4937    0.1728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6742    0.0776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2612   -0.6965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4590   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2932   -1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -0.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093    1.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    1.5922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5520    2.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130    1.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    3.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7540    3.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    4.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    4.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8209    0.9301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3077    0.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2693   -0.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988   -1.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692   -2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9751   -1.5058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780    0.5200    0.0000 C   0  0  1  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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  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
 18 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 36 44  1  0  0  0  0
 44 24  1  1  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 45 50  1  0  0  0  0
 50  5  1  6  0  0  0
  9 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189067

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@]2(OC(C)=O)[C@H]([C@@H]1OC(C)=O)[C@@H](OC(C)=O)[C@@]13CO[C@](C)([C@@H]1[C@H](C=C[C@H]3OC(C)=O)C(C)(C)OC(C)=O)[C@@H]2OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O13/c1-19-17-37(50-24(6)42)28(29(19)46-21(3)39)31(47-22(4)40)36-18-44-35(9,33(37)48-32(43)25-13-11-10-12-14-25)30(36)26(34(7,8)49-23(5)41)15-16-27(36)45-20(2)38/h10-16,19,26-31,33H,17-18H2,1-9H3/t19-,26-,27+,28+,29+,30-,31+,33-,35+,36+,37+/m0/s1

> <INCHI_KEY>
FYMIXXOEKMFOIA-ZWBUUAICSA-N

> <FORMULA>
C37H46O13

> <MOLECULAR_WEIGHT>
698.762

> <EXACT_MASS>
698.293841541

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.28037541470376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4R,5S,7R,8S,9R,10R,11S,14R)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl benzoate

> <JCHEM_LOGP>
2.7583871046666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.187051921768979

> <JCHEM_POLAR_SURFACE_AREA>
167.03

> <JCHEM_REFRACTIVITY>
172.94090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4R,5S,7R,8S,9R,10R,11S,14R)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      10.463  -3.597   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.906  -2.122   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.404  -1.767   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.815  -0.965   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.794   0.263   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.889   1.346   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.459   0.959   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.198   2.722   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.675   2.490   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.199   3.476   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.652   4.307   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.658   5.847   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.983   3.532   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.955   3.868   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.554   5.524   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.613   7.144   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.308   7.962   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.974   7.865   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.030   9.404   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.391  10.125   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.696   9.307   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.640   7.768   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.279   7.047   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.385   3.814   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.662   5.328   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.880   3.270   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.757   1.574   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.655   0.323   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.125   0.145   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.354  -1.300   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.857  -1.798   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.547  -3.307   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.295  -0.776   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.206   1.381   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.817   2.794   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.347   2.972   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.764   4.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.184   3.494   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.507   6.360   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.274   5.710   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.335   7.249   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.032   8.071   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.698   7.966   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.266   1.736   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.174   0.073   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.103  -1.564   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.224  -2.900   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.916  -4.276   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.687  -2.811   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.426   0.971   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   50                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14   50                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   14   25   26   44                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   44   45                                             
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   36   24   28                                                  
CONECT   45   28   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45    5    9                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,4R,5S,7R,8S,9R,10R,11S,14R)-2,4,7,14-Tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0,.0,]hexadec-12-en-8-yl benzoic acid	Generator

Chemical Formula

C₃₇H₄₆O₁₃

Average Mass

698.7620 Da

Monoisotopic Mass

698.29384 Da

IUPAC Name

(1R,2R,3R,4R,5S,7R,8S,9R,10R,11S,14R)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl benzoate

Traditional Name

(1R,2R,3R,4R,5S,7R,8S,9R,10R,11S,14R)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@]2(OC(C)=O)[C@H]([C@@H]1OC(C)=O)[C@@H](OC(C)=O)[C@@]13CO[C@](C)([C@@H]1[C@H](C=C[C@H]3OC(C)=O)C(C)(C)OC(C)=O)[C@@H]2OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C37H46O13/c1-19-17-37(50-24(6)42)28(29(19)46-21(3)39)31(47-22(4)40)36-18-44-35(9,33(37)48-32(43)25-13-11-10-12-14-25)30(36)26(34(7,8)49-23(5)41)15-16-27(36)45-20(2)38/h10-16,19,26-31,33H,17-18H2,1-9H3/t19-,26-,27+,28+,29+,30-,31+,33-,35+,36+,37+/m0/s1

InChI Key

FYMIXXOEKMFOIA-ZWBUUAICSA-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
Euphorbia kopetdaghi	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Carboxylic acid ester
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
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	2.76	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	167.03 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	172.94 m³·mol⁻¹	ChemAxon
Polarizability	70.28 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

49845438

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4r,5s,7r,8s,9r,10r,11s,14r)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl benzoate (NP0189067)

MOL for NP0189067 ((1r,2r,3r,4r,5s,7r,8s,9r,10r,11s,14r)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl benzoate)

3D MOL for NP0189067 ((1r,2r,3r,4r,5s,7r,8s,9r,10r,11s,14r)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl benzoate)

3D SDF for NP0189067 ((1r,2r,3r,4r,5s,7r,8s,9r,10r,11s,14r)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl benzoate)

3D-SDF for NP0189067 ((1r,2r,3r,4r,5s,7r,8s,9r,10r,11s,14r)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl benzoate)

PDB for NP0189067 ((1r,2r,3r,4r,5s,7r,8s,9r,10r,11s,14r)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl benzoate)

3D PDB for NP0189067 ((1r,2r,3r,4r,5s,7r,8s,9r,10r,11s,14r)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl benzoate)

SMILES for NP0189067 ((1r,2r,3r,4r,5s,7r,8s,9r,10r,11s,14r)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl benzoate)

INCHI for NP0189067 ((1r,2r,3r,4r,5s,7r,8s,9r,10r,11s,14r)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl benzoate)

Structure for NP0189067 ((1r,2r,3r,4r,5s,7r,8s,9r,10r,11s,14r)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl benzoate)

3D Structure for NP0189067 ((1r,2r,3r,4r,5s,7r,8s,9r,10r,11s,14r)-2,4,7,14-tetrakis(acetyloxy)-11-[2-(acetyloxy)propan-2-yl]-5,9-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl benzoate)