NP-MRD: Showing NP-Card for 6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoate (NP0223627)

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Record Information

Version

2.0

Created at

2022-09-06 01:46:32 UTC

Updated at

2022-09-06 01:46:33 UTC

NP-MRD ID

NP0223627

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoate

Description

6-(Furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]Octadecan-18-yl 2-methylpropanoate belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position. 6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoate is found in Xylocarpus rumphii. 6-(Furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]Octadecan-18-yl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261511242D          

 47 52  0  0  0  0            999 V2000
   -1.9939    4.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    4.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    2.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    0.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -0.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163   -0.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9263    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4168    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797    4.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 43 47  1  0  0  0  0
M  END

     RDKit          3D

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 31 79  1  0
 31 80  1  0
 32 81  1  6
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 47 95  1  6
 46 93  1  0
 46 94  1  0
 37 89  1  6
 42 92  1  0
 40 91  1  0
 39 90  1  0
 29 77  1  0
 18 68  1  0
 19 69  1  1
 23 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
 10 60  1  1
 14 61  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
  8 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
  9 59  1  0
M  END


  Mrv1533004261511242D          

 47 52  0  0  0  0            999 V2000
   -1.9939    4.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    4.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9883    3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745    2.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5416    1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8064    0.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8263    1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621   -0.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -0.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    0.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163   -0.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758   -1.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -1.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773   -1.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158   -2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    0.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8231    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0041    1.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    2.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490   -0.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4329    1.3862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4168    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6797    4.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3987    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363    2.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  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
 43 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223627

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C2(C)C3CCC4(C)C(CC(=O)OC4C4=COC=C4)C33OC2(O)C(O)(C3OC(=O)C(C)C)C(OC(=O)C(C)C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H48O12/c1-17(2)26(38)45-28-30(5,6)21(14-23(36)42-9)32(8)20-10-12-31(7)22(15-24(37)44-25(31)19-11-13-43-16-19)33(20)29(46-27(39)18(3)4)34(28,40)35(32,41)47-33/h11,13,16-18,20-22,25,28-29,40-41H,10,12,14-15H2,1-9H3

> <INCHI_KEY>
CLLFPOXCTCCLKF-UHFFFAOYSA-N

> <FORMULA>
C35H48O12

> <MOLECULAR_WEIGHT>
660.757

> <EXACT_MASS>
660.314576986

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
68.64146206965452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.238420473

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.935341937108863

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.394251790997714

> <JCHEM_PKA_STRONGEST_BASIC>
-2.876273360118732

> <JCHEM_POLAR_SURFACE_AREA>
168.02999999999997

> <JCHEM_REFRACTIVITY>
161.341

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -3.722   7.954   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.236   7.548   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.845   6.058   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.939   4.975   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.359   5.653   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.032   4.163   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.011   3.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.974   4.222   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.348   2.255   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.427   1.486   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.505   0.387   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.997   0.771   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.409   2.255   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.075  -0.328   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.663  -1.812   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.566   0.057   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.193   0.904   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.835  -0.594   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.240   0.650   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.137  -0.602   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.501  -2.004   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.969  -2.155   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.398  -3.256   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.931  -3.105   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.763  -4.659   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.559   2.191   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.355   0.808   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.537   2.166   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.008   2.351   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.498   3.682   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.720   5.206   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.973   3.722   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.596   5.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.128   5.207   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.950   3.895   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.688   5.247   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.195   2.553   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.980   1.228   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.520   1.245   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.305  -0.080   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.275   2.587   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.490   3.912   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.245   5.255   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.603   6.654   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.735   7.698   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.078   6.943   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.774   5.433   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   10   18   19   28                                             
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19   27   32   37                                             
CONECT   27   26   28                                                       
CONECT   28   27   17   29   30                                             
CONECT   29   28                                                            
CONECT   30   28    6   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   42                                             
CONECT   36   35                                                            
CONECT   37   35   26   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   35   43                                                  
CONECT   43   42   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   43                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
6-(Furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0,.0,.0,]octadecan-18-yl 2-methylpropanoic acid	Generator
6-(Furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₅H₄₈O₁₂

Average Mass

660.7570 Da

Monoisotopic Mass

660.31458 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C2(C)C3CCC4(C)C(CC(=O)OC4C4=COC=C4)C33OC2(O)C(O)(C3OC(=O)C(C)C)C(OC(=O)C(C)C)C1(C)C

InChI Identifier

InChI=1S/C35H48O12/c1-17(2)26(38)45-28-30(5,6)21(14-23(36)42-9)32(8)20-10-12-31(7)22(15-24(37)44-25(31)19-11-13-43-16-19)33(20)29(46-27(39)18(3)4)34(28,40)35(32,41)47-33/h11,13,16-18,20-22,25,28-29,40-41H,10,12,14-15H2,1-9H3

InChI Key

CLLFPOXCTCCLKF-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
Xylocarpus rumphii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as enals. These are an alpha,beta-unsaturated aldehyde of general formula RC=C-CH=O in which the aldehydic C=O function is conjugated to a C=C triple bond at the alpha,beta position.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Enals

Alternative Parents

Substituents

Enal
Organic oxide
Hydrocarbon derivative
Aldehyde
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	3.31	ALOGPS
logP	4.24	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	10.39	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	168.03 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	161.34 m³·mol⁻¹	ChemAxon
Polarizability	68.64 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

73226664

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoate (NP0223627)

MOL for NP0223627 (6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoate)

3D MOL for NP0223627 (6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoate)

3D SDF for NP0223627 (6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoate)

3D-SDF for NP0223627 (6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoate)

PDB for NP0223627 (6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoate)

3D PDB for NP0223627 (6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoate)

SMILES for NP0223627 (6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoate)

INCHI for NP0223627 (6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoate)

Structure for NP0223627 (6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoate)

3D Structure for NP0223627 (6-(furan-3-yl)-15,16-dihydroxy-12-(2-methoxy-2-oxoethyl)-7,11,13,13-tetramethyl-14-[(2-methylpropanoyl)oxy]-4-oxo-5,17-dioxapentacyclo[13.2.1.0¹,¹⁰.0²,⁷.0¹¹,¹⁶]octadecan-18-yl 2-methylpropanoate)