NP-MRD: Showing NP-Card for methyl 2-[(1r,3r,4r,5s,7s,8s,9s,10s,11s,12s,16s)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate (NP0265586)

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Record Information

Version

2.0

Created at

2022-09-08 09:37:13 UTC

Updated at

2022-09-08 09:37:13 UTC

NP-MRD ID

NP0265586

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[(1r,3r,4r,5s,7s,8s,9s,10s,11s,12s,16s)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate

Description

CHEMBL3582104 belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. methyl 2-[(1r,3r,4r,5s,7s,8s,9s,10s,11s,12s,16s)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate is found in Cipadessa baccifera. Based on a literature review very few articles have been published on CHEMBL3582104.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309082211372D          

 44 48  0  0  1  0            999 V2000
    7.2501    4.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    3.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    3.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188    2.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533    1.9579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9704    1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4025    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    1.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    0.6022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4218    0.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702    1.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -0.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219    0.3415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8563   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561   -0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077   -1.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.8891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6517    0.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    0.8389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1245    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    1.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296    1.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6647    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    3.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    3.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    4.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    3.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    1.7415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4708    1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    2.4786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8275    3.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    2.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6350    1.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    2.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4081    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    1.6973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7569    1.5609    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
  6  5  1  1  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  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  2  0  0  0  0
 27 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  1  0  0  0
 37 43  1  0  0  0  0
  6 43  1  0  0  0  0
 20 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END


  Mrv1652309082211372D          

 44 48  0  0  1  0            999 V2000
    7.2501    4.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    3.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017    3.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9188    2.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533    1.9579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9704    1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4025    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    1.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    0.6022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4218    0.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2045    0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702    1.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216   -0.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219    0.3415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8563   -0.4666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4733   -1.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2561   -0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3077   -1.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.8891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6517    0.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    0.8389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1245    0.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    1.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296    1.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6647    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    3.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    3.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    4.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    3.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    1.7415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4708    1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    2.4786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8275    3.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    2.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6350    1.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    2.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4081    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705    1.6973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7569    1.5609    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
  6  5  1  1  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  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  2  0  0  0  0
 27 33  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  1  0  0  0
 37 43  1  0  0  0  0
  6 43  1  0  0  0  0
 20 43  1  0  0  0  0
 43 44  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0265586

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2O[C@]34CC(=O)O[C@@H](C5=COC=C5)[C@]3(C)[C@@H](O)[C@@H](C(=O)[C@@]4(C)O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O13/c1-14(32)41-21-25(42-15(2)33)27(3,4)17(11-18(34)39-8)28(5)20-22(36)29(6)24(16-9-10-40-13-16)43-19(35)12-31(29,44-26(21)28)30(7,38)23(20)37/h9-10,13,17,20-22,24-26,36,38H,11-12H2,1-8H3/t17-,20-,21-,22-,24-,25+,26-,28-,29-,30+,31+/m0/s1

> <INCHI_KEY>
LOQJCDLVFJBVRS-AMIXKSHRSA-N

> <FORMULA>
C31H40O13

> <MOLECULAR_WEIGHT>
620.648

> <EXACT_MASS>
620.246891348

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
61.13786303614418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(1R,3R,4R,5S,7S,8S,9S,10S,11S,12R,16S)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0^{1,11}.0^{3,8}]heptadecan-7-yl]acetate

> <JCHEM_LOGP>
0.9981622189999981

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.427445276128555

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.030555346521124

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8700225657726417

> <JCHEM_POLAR_SURFACE_AREA>
185.1

> <JCHEM_REFRACTIVITY>
145.4831

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(1R,3R,4R,5S,7S,8S,9S,10S,11S,12R,16S)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0^{1,11}.0^{3,8}]heptadecan-7-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      13.534   7.645   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.072   7.159   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      11.763   5.650   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.915   4.628   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.302   5.163   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.993   3.655   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.145   2.633   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.951   3.945   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.577   2.066   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.835   1.124   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.987   0.102   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.448   0.588   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.758   2.097   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.600  -0.434   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.374   0.638   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.065  -0.871   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.217  -1.893   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.678  -1.407   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.908  -3.402   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.222   1.660   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.816   0.776   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.291   1.566   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.966   0.658   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.469   1.122   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334   0.082   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.132   2.679   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.415   3.602   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.107   5.111   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.706   5.749   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.879   7.279   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.388   7.587   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.147   6.247   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.977   3.251   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.479   2.910   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.982   4.627   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.278   5.996   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.658   4.644   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.785   3.503   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.340   4.034   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.713   2.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.228   2.356   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.356   0.680   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.532   3.168   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.013   2.914   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   43                                                  
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   43                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   33   40                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
CONECT   33   27   22   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   22   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   37    6   20   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₀O₁₃

Average Mass

620.6480 Da

Monoisotopic Mass

620.24689 Da

IUPAC Name

methyl 2-[(1R,3R,4R,5S,7S,8S,9S,10S,11S,12R,16S)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0^{1,11}.0^{3,8}]heptadecan-7-yl]acetate

Traditional Name

methyl [(1R,3R,4R,5S,7S,8S,9S,10S,11S,12R,16S)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0^{1,11}.0^{3,8}]heptadecan-7-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2O[C@]34CC(=O)O[C@@H](C5=COC=C5)[C@]3(C)[C@@H](O)[C@@H](C(=O)[C@@]4(C)O)[C@]12C

InChI Identifier

InChI=1S/C31H40O13/c1-14(32)41-21-25(42-15(2)33)27(3,4)17(11-18(34)39-8)28(5)20-22(36)29(6)24(16-9-10-40-13-16)43-19(35)12-31(29,44-26(21)28)30(7,38)23(20)37/h9-10,13,17,20-22,24-26,36,38H,11-12H2,1-8H3/t17-,20-,21-,22-,24-,25+,26-,28-,29-,30+,31+/m0/s1

InChI Key

LOQJCDLVFJBVRS-AMIXKSHRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cipadessa baccifera	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Oxepane
Acyloin
Oxane
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Methyl ester
Lactone
Ketone
Secondary alcohol
Carboxylic acid ester
Ether
Dialkyl ether
Oxacycle
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	1	ChemAxon
pKa (Strongest Acidic)	12.03	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	185.1 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.48 m³·mol⁻¹	ChemAxon
Polarizability	61.14 Å³	ChemAxon
Number of Rings	5	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

58859716

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122179351

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[(1r,3r,4r,5s,7s,8s,9s,10s,11s,12s,16s)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate (NP0265586)

MOL for NP0265586 (methyl 2-[(1r,3r,4r,5s,7s,8s,9s,10s,11s,12s,16s)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate)

3D MOL for NP0265586 (methyl 2-[(1r,3r,4r,5s,7s,8s,9s,10s,11s,12s,16s)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate)

3D SDF for NP0265586 (methyl 2-[(1r,3r,4r,5s,7s,8s,9s,10s,11s,12s,16s)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate)

3D-SDF for NP0265586 (methyl 2-[(1r,3r,4r,5s,7s,8s,9s,10s,11s,12s,16s)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate)

PDB for NP0265586 (methyl 2-[(1r,3r,4r,5s,7s,8s,9s,10s,11s,12s,16s)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate)

3D PDB for NP0265586 (methyl 2-[(1r,3r,4r,5s,7s,8s,9s,10s,11s,12s,16s)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate)

SMILES for NP0265586 (methyl 2-[(1r,3r,4r,5s,7s,8s,9s,10s,11s,12s,16s)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate)

INCHI for NP0265586 (methyl 2-[(1r,3r,4r,5s,7s,8s,9s,10s,11s,12s,16s)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate)

Structure for NP0265586 (methyl 2-[(1r,3r,4r,5s,7s,8s,9s,10s,11s,12s,16s)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate)

3D Structure for NP0265586 (methyl 2-[(1r,3r,4r,5s,7s,8s,9s,10s,11s,12s,16s)-4,5-bis(acetyloxy)-12-(furan-3-yl)-10,16-dihydroxy-6,6,8,11,16-pentamethyl-14,17-dioxo-2,13-dioxatetracyclo[7.6.2.0¹,¹¹.0³,⁸]heptadecan-7-yl]acetate)