NP-MRD: Showing NP-Card for (1r,2r,3e,5s,7s,8r,11r,12r,13r,14s,15s,17r)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0²,¹⁷.0⁸,¹²]heptadec-3-en-13-yl 2-(acetyloxy)acetate (NP0219617)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 20:40:32 UTC

Updated at

2022-09-05 20:40:32 UTC

NP-MRD ID

NP0219617

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3e,5s,7s,8r,11r,12r,13r,14s,15s,17r)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0²,¹⁷.0⁸,¹²]heptadec-3-en-13-yl 2-(acetyloxy)acetate

Description

(1R,2R,3E,5S,7S,8R,11R,12R,13R,14S,15S,17R)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0²,¹⁷.0⁸,¹²]Heptadec-3-en-13-yl 2-(acetyloxy)acetate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1r,2r,3e,5s,7s,8r,11r,12r,13r,14s,15s,17r)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0²,¹⁷.0⁸,¹²]heptadec-3-en-13-yl 2-(acetyloxy)acetate is found in Erythropodium caribaeorum. Based on a literature review very few articles have been published on (1R,2R,3E,5S,7S,8R,11R,12R,13R,14S,15S,17R)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0²,¹⁷.0⁸,¹²]Heptadec-3-en-13-yl 2-(acetyloxy)acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052222402D          

 41 44  0  0  1  0            999 V2000
    1.3391    0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    0.0435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7988    0.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    1.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    1.1514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7545    0.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6436   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -0.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -0.8007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0344   -1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -1.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649   -1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741   -2.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   -0.0293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1559   -0.4940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2408   -0.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    0.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    0.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426   -1.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -1.3167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2971   -0.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -1.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7625   -2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669   -2.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -1.7813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7924   -1.4232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1406   -2.0692    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2164    1.5635    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  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 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
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 36  1  1  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  1  0  0  0
 20 40  1  6  0  0  0
 10 40  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END


  Mrv1652309052222402D          

 41 44  0  0  1  0            999 V2000
    1.3391    0.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    0.0435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7988    0.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    1.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4480    0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2655    0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    1.1514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7545    0.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6436   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -0.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868   -0.8007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0344   -1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -1.4843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649   -1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4741   -2.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8376   -0.0293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1559   -0.4940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2408   -0.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    0.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8445    0.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    0.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3453    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426   -1.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -1.3167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2971   -0.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -1.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7625   -2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669   -2.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357   -1.7813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7924   -1.4232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1406   -2.0692    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    0.7934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2164    1.5635    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  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 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
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 37 36  1  1  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  1  1  0  0  0
 20 40  1  6  0  0  0
 10 40  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0219617

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H33ClO12/c1-11-17(38-14(4)31)9-8-16-19-22(34)27(7,41-15(5)32)21(26(16,19)6)24(39-18(33)10-37-13(3)30)28(36)12(2)25(35)40-23(28)20(11)29/h8-9,12,16-17,19-21,23-24,36H,1,10H2,2-7H3/b9-8+/t12-,16+,17-,19-,20-,21+,23-,24+,26-,27-,28-/m0/s1

> <INCHI_KEY>
XNKFKJZBKGOFEG-DWASHYEQSA-N

> <FORMULA>
C28H33ClO12

> <MOLECULAR_WEIGHT>
597.01

> <EXACT_MASS>
596.1660542

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
57.50571918641704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3E,5S,7S,8R,11R,12R,13R,14S,15S,17R)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0^{2,17}.0^{8,12}]heptadec-3-en-13-yl 2-(acetyloxy)acetate

> <JCHEM_LOGP>
0.9194119753333339

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.410090444335324

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.367512820283942

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9502497011858013

> <JCHEM_POLAR_SURFACE_AREA>
168.8

> <JCHEM_REFRACTIVITY>
137.29139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3E,5S,7S,8R,11R,12R,13R,14S,15S,17R)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0^{2,17}.0^{8,12}]heptadec-3-en-13-yl (acetyloxy)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       2.500   0.098   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.281  -0.983   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.168   0.081   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.491   0.104   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.608   1.213   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.094   0.810   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.214   2.702   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.836   1.469   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.362   1.262   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.795   2.149   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.275   0.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.068  -0.826   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.935  -1.833   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.455  -1.495   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.798  -3.355   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.122  -2.771   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.774  -3.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.722  -1.789   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.352  -4.430   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.297  -0.055   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.024  -0.922   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.049  -0.534   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.741   0.096   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.176   1.528   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.468  -0.162   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.027   0.233   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.385  -0.534   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.711   0.249   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.400  -2.074   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.139  -2.458   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.155  -1.731   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.357  -3.400   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.023  -4.199   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.838  -4.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.241  -6.447   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.298  -4.803   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.867  -3.325   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.479  -2.657   0.000  0.00  0.00           C+0
HETATM   39 Cl   UNK     0       0.262  -3.862   0.000  0.00  0.00          Cl+0
HETATM   40  C   UNK     0       5.182   1.481   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.004   2.919   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   40                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   20                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21   40                                                  
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   21   31   32   37                                             
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   30   38                                                  
CONECT   38   37    2   39                                                  
CONECT   39   38                                                            
CONECT   40   20   10   11   41                                             
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3E,5S,7S,8R,11R,12R,13R,14S,15S,17R)-5,15-Bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0,.0,]heptadec-3-en-13-yl 2-(acetyloxy)acetic acid	Generator

Chemical Formula

C₂₈H₃₃ClO₁₂

Average Mass

597.0100 Da

Monoisotopic Mass

596.16605 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H33ClO12/c1-11-17(38-14(4)31)9-8-16-19-22(34)27(7,41-15(5)32)21(26(16,19)6)24(39-18(33)10-37-13(3)30)28(36)12(2)25(35)40-23(28)20(11)29/h8-9,12,16-17,19-21,23-24,36H,1,10H2,2-7H3/b9-8+/t12-,16+,17-,19-,20-,21+,23-,24+,26-,27-,28-/m0/s1

InChI Key

XNKFKJZBKGOFEG-DWASHYEQSA-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
Erythropodium caribaeorum	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
Alpha-acyloxy ketone
Gamma butyrolactone
Tetrahydrofuran
Tertiary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

163106588

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,3e,5s,7s,8r,11r,12r,13r,14s,15s,17r)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0²,¹⁷.0⁸,¹²]heptadec-3-en-13-yl 2-(acetyloxy)acetate (NP0219617)

MOL for NP0219617 ((1r,2r,3e,5s,7s,8r,11r,12r,13r,14s,15s,17r)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0²,¹⁷.0⁸,¹²]heptadec-3-en-13-yl 2-(acetyloxy)acetate)

3D MOL for NP0219617 ((1r,2r,3e,5s,7s,8r,11r,12r,13r,14s,15s,17r)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0²,¹⁷.0⁸,¹²]heptadec-3-en-13-yl 2-(acetyloxy)acetate)

3D SDF for NP0219617 ((1r,2r,3e,5s,7s,8r,11r,12r,13r,14s,15s,17r)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0²,¹⁷.0⁸,¹²]heptadec-3-en-13-yl 2-(acetyloxy)acetate)

3D-SDF for NP0219617 ((1r,2r,3e,5s,7s,8r,11r,12r,13r,14s,15s,17r)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0²,¹⁷.0⁸,¹²]heptadec-3-en-13-yl 2-(acetyloxy)acetate)

PDB for NP0219617 ((1r,2r,3e,5s,7s,8r,11r,12r,13r,14s,15s,17r)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0²,¹⁷.0⁸,¹²]heptadec-3-en-13-yl 2-(acetyloxy)acetate)

3D PDB for NP0219617 ((1r,2r,3e,5s,7s,8r,11r,12r,13r,14s,15s,17r)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0²,¹⁷.0⁸,¹²]heptadec-3-en-13-yl 2-(acetyloxy)acetate)

SMILES for NP0219617 ((1r,2r,3e,5s,7s,8r,11r,12r,13r,14s,15s,17r)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0²,¹⁷.0⁸,¹²]heptadec-3-en-13-yl 2-(acetyloxy)acetate)

INCHI for NP0219617 ((1r,2r,3e,5s,7s,8r,11r,12r,13r,14s,15s,17r)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0²,¹⁷.0⁸,¹²]heptadec-3-en-13-yl 2-(acetyloxy)acetate)

Structure for NP0219617 ((1r,2r,3e,5s,7s,8r,11r,12r,13r,14s,15s,17r)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0²,¹⁷.0⁸,¹²]heptadec-3-en-13-yl 2-(acetyloxy)acetate)

3D Structure for NP0219617 ((1r,2r,3e,5s,7s,8r,11r,12r,13r,14s,15s,17r)-5,15-bis(acetyloxy)-7-chloro-12-hydroxy-1,11,15-trimethyl-6-methylidene-10,16-dioxo-9-oxatetracyclo[12.3.0.0²,¹⁷.0⁸,¹²]heptadec-3-en-13-yl 2-(acetyloxy)acetate)