NP-MRD: Showing NP-Card for 5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl 2-methylpropanoate (NP0284970)

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Record Information

Version

2.0

Created at

2022-09-09 12:55:19 UTC

Updated at

2022-09-09 12:55:19 UTC

NP-MRD ID

NP0284970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl 2-methylpropanoate

Description

5,16-Bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]Heptadecan-4-yl 2-methylpropanoate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl 2-methylpropanoate is found in Sandoricum indicum. Based on a literature review very few articles have been published on 5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]Heptadecan-4-yl 2-methylpropanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092214552D          

 49 53  0  0  0  0            999 V2000
    3.8134    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -1.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    0.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    1.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    3.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    2.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    1.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1721   -0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0203    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6027    3.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1014    4.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779    2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3828    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    0.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407   -1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 25 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
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  6 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
 48 49  1  0  0  0  0
M  END

     RDKit          3D

 93 97  0  0  0  0  0  0  0  0999 V2000
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    2.5220    1.5366    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    2.1811   -1.0065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3795    2.4451   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9889   -2.1796    3.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6223   -1.3042   -3.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130   -1.0412   -4.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396    0.2150   -4.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6259   -0.0667   -1.4431 C   0  0  1  0  0  0  0  0  0  0  0  0
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 39 80  1  0
 39 81  1  0
 29 70  1  1
 33 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
  8 56  1  6
 11 57  1  1
 14 58  1  0
 14 59  1  0
 14 60  1  0
 19 61  1  1
 24 64  1  0
 22 63  1  0
 21 62  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  6
 28 69  1  0
  3 52  1  6
  1 50  1  0
  1 51  1  0
  7 53  1  0
  7 54  1  0
  7 55  1  0
M  END


  Mrv1652309092214552D          

 49 53  0  0  0  0            999 V2000
    3.8134    0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182   -0.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049   -0.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -1.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    0.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9185   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2446    1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    1.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    3.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    2.5611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    1.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1721   -0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021   -0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150   -1.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3175   -0.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -1.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    2.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9224    3.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    3.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027    3.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    4.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1014    4.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791    2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779    2.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1988    1.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8816    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5750    1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7025   -0.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198    0.0091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8407   -1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6592   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 19 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  6 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
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0284970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C(C)(C)C(OC(C)=O)C(OC(=O)C(C)C)C2OC34C(OC(C)=O)C(=O)OC(C5=COC=C5)C3(C)C(O)C(C4=C)C(=O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O14/c1-15(2)30(41)47-23-27(45-17(4)36)32(6,7)20(13-21(38)43-10)33(8)24(39)22-16(3)35(49-28(23)33)29(46-18(5)37)31(42)48-26(19-11-12-44-14-19)34(35,9)25(22)40/h11-12,14-15,20,22-23,25-29,40H,3,13H2,1-2,4-10H3

> <INCHI_KEY>
GVHROXNZSLWMJQ-UHFFFAOYSA-N

> <FORMULA>
C35H44O14

> <MOLECULAR_WEIGHT>
688.723

> <EXACT_MASS>
688.273106097

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.74870512694875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-4-yl 2-methylpropanoate

> <JCHEM_LOGP>
2.701351518

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.787432818917331

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.110414548878412

> <JCHEM_PKA_STRONGEST_BASIC>
-2.871171187346015

> <JCHEM_POLAR_SURFACE_AREA>
191.17

> <JCHEM_REFRACTIVITY>
163.50060000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-4-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       7.118   0.786   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.687   0.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.007  -1.081   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.662  -0.779   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.528  -2.053   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.520   0.596   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.181  -0.795   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.923   2.016   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.373   2.460   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.979   1.471   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.339   2.965   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.325   4.149   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.793   5.594   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.275   5.856   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.778   6.777   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.804   3.313   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.337   4.781   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.763   2.153   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.234   0.662   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.211  -0.490   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.321  -0.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.937  -1.752   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.215  -2.774   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.543  -1.994   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.771   0.372   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.775  -0.803   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.326  -1.149   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.469  -2.428   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.854   3.242   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.257   4.662   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.188   5.889   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.716   5.696   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.592   7.308   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.064   7.501   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.523   8.535   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.382   3.049   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.313   4.276   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.841   4.083   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.772   5.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.438   2.663   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.979   1.630   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.273   2.464   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.025   0.500   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.048   0.403   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.645  -1.017   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.173  -1.210   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.104   0.017   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.769  -2.629   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.297  -2.822   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4   27                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   44                                             
CONECT    7    6                                                            
CONECT    8    6    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    9    2   11   25                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
CONECT   25   19   10   26   27                                             
CONECT   26   25                                                            
CONECT   27   25    3   28                                                  
CONECT   28   27                                                            
CONECT   29    8   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   29   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41    6   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
5,16-Bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0,.0,]heptadecan-4-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₅H₄₄O₁₄

Average Mass

688.7230 Da

Monoisotopic Mass

688.27311 Da

IUPAC Name

5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-4-yl 2-methylpropanoate

Traditional Name

5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0^{1,12}.0^{3,8}]heptadecan-4-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C(C)(C)C(OC(C)=O)C(OC(=O)C(C)C)C2OC34C(OC(C)=O)C(=O)OC(C5=COC=C5)C3(C)C(O)C(C4=C)C(=O)C12C

InChI Identifier

InChI=1S/C35H44O14/c1-15(2)30(41)47-23-27(45-17(4)36)32(6,7)20(13-21(38)43-10)33(8)24(39)22-16(3)35(49-28(23)33)29(46-18(5)37)31(42)48-26(19-11-12-44-14-19)34(35,9)25(22)40/h11-12,14-15,20,22-23,25-29,40H,3,13H2,1-2,4-10H3

InChI Key

GVHROXNZSLWMJQ-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
Sandoricum indicum	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
Delta valerolactone
Oxepane
Delta_valerolactone
Oxane
Cyclic alcohol
Heteroaromatic compound
Furan
Methyl ester
Carboxylic acid ester
Ketone
Secondary alcohol
Lactone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen 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	2.7	ChemAxon
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	191.17 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	163.5 m³·mol⁻¹	ChemAxon
Polarizability	68.75 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

163027414

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl 2-methylpropanoate (NP0284970)

MOL for NP0284970 (5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl 2-methylpropanoate)

3D MOL for NP0284970 (5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl 2-methylpropanoate)

3D SDF for NP0284970 (5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl 2-methylpropanoate)

3D-SDF for NP0284970 (5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl 2-methylpropanoate)

PDB for NP0284970 (5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl 2-methylpropanoate)

3D PDB for NP0284970 (5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl 2-methylpropanoate)

SMILES for NP0284970 (5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl 2-methylpropanoate)

INCHI for NP0284970 (5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl 2-methylpropanoate)

Structure for NP0284970 (5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl 2-methylpropanoate)

3D Structure for NP0284970 (5,16-bis(acetyloxy)-13-(furan-3-yl)-11-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.0¹,¹².0³,⁸]heptadecan-4-yl 2-methylpropanoate)