NP-MRD: Showing NP-Card for (1r,2r,3r,4s,5s,7r,8s,9r,10r,11s,14r,15r)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate (NP0157511)

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Record Information

Version

2.0

Created at

2022-09-02 14:54:52 UTC

Updated at

2022-09-02 14:54:52 UTC

NP-MRD ID

NP0157511

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4s,5s,7r,8s,9r,10r,11s,14r,15r)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate

Description

(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R,15R)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]Hexadec-12-en-8-yl pyridine-3-carboxylate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1r,2r,3r,4s,5s,7r,8s,9r,10r,11s,14r,15r)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate is found in Euphorbia teheranica. Based on a literature review very few articles have been published on (1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R,15R)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]Hexadec-12-en-8-yl pyridine-3-carboxylate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309022216542D          

 50 54  0  0  1  0            999 V2000
    1.4158   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -2.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -1.2560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1025   -1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    0.1682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0531    1.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    0.0680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6098   -0.5994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2498   -0.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -0.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -1.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -1.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9806   -2.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -1.7704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0127   -2.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475   -3.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -3.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -4.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -5.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543   -4.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -3.9679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -1.1030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0154   -1.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566   -2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -2.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955   -0.4972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7342   -0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    0.0863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7012    0.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    0.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -0.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9097    0.1969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9632    1.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    2.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -0.6913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 44 39  1  1  0  0  0
 31 44  1  0  0  0  0
 44 45  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 50 19  1  6  0  0  0
  4 50  1  0  0  0  0
 12 50  1  0  0  0  0
M  END


  Mrv1652309022216542D          

 50 54  0  0  1  0            999 V2000
    1.4158   -2.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095   -2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1123   -2.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899   -1.2560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1025   -1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    0.1682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0531    1.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962    1.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    0.0680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6098   -0.5994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2498   -0.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -0.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685   -0.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -1.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -1.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9806   -2.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -1.7704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0127   -2.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475   -3.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7776   -3.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3498   -3.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -4.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844   -5.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543   -4.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -3.9679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -1.1030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0154   -1.9905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566   -2.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757   -1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522   -2.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208   -1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955   -0.4972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7342   -0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122    0.0863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7012    0.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501    0.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771   -0.2881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9097    0.1969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9632    1.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547    2.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -0.6913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 44 39  1  1  0  0  0
 31 44  1  0  0  0  0
 44 45  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 50 19  1  6  0  0  0
  4 50  1  0  0  0  0
 12 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157511

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H43NO13/c1-17(2)25-12-13-26(44-19(4)38)36-29(25)34(9,50-33(36)47-22(7)41)32(48-31(43)24-11-10-14-37-16-24)35(49-23(8)42)15-18(3)28(45-20(5)39)27(35)30(36)46-21(6)40/h10-14,16,18,25-30,32-33H,1,15H2,2-9H3/t18-,25+,26+,27+,28-,29-,30+,32-,33-,34+,35+,36-/m0/s1

> <INCHI_KEY>
HMLAXYUEYCSDRE-PJGWDLTOSA-N

> <FORMULA>
C36H43NO13

> <MOLECULAR_WEIGHT>
697.734

> <EXACT_MASS>
697.273440449

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.50198558802033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R,15R)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.222005879999999

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.2388747077555053

> <JCHEM_POLAR_SURFACE_AREA>
179.91999999999996

> <JCHEM_REFRACTIVITY>
169.8323

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R,15R)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0^{1,10}.0^{3,7}]hexadec-12-en-8-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       2.643  -4.955   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.324  -4.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.210  -5.398   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.848  -2.345   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.191  -2.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.667  -1.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.515   0.314   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.099   1.951   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.233   2.820   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.149   4.357   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.606   2.123   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.044   0.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.138  -1.119   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.466  -0.194   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.939  -1.121   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.880  -2.660   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.301  -0.403   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.379  -2.640   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.625  -3.545   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.830  -5.371   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.146  -3.305   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.624  -4.823   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.689  -6.480   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.052  -7.197   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.386  -7.302   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.447  -8.841   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.144  -9.663   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.781  -8.945   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.721  -7.407   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.023  -6.585   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.051  -2.059   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.629  -3.716   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.199  -3.964   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.168  -2.767   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.751  -5.402   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.572  -2.300   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.272  -0.928   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.837  -0.466   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.183   0.161   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.909   1.630   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.282   2.418   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.287   3.958   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.614   1.644   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.811  -0.538   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.565   0.368   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.665   2.063   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.879   3.423   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.339   3.423   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.649   4.757   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.646  -1.290   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   45   50                                             
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   21   50                                             
CONECT   20   19                                                            
CONECT   21   19   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   21   32   36   44                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   31   45                                                  
CONECT   45   44   12   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   19    4   12                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,4S,5S,7R,8S,9R,10R,11S,14R,15R)-2,4,7,14,15-Pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0,.0,]hexadec-12-en-8-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₃₆H₄₃NO₁₃

Average Mass

697.7340 Da

Monoisotopic Mass

697.27344 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H43NO13/c1-17(2)25-12-13-26(44-19(4)38)36-29(25)34(9,50-33(36)47-22(7)41)32(48-31(43)24-11-10-14-37-16-24)35(49-23(8)42)15-18(3)28(45-20(5)39)27(35)30(36)46-21(6)40/h10-14,16,18,25-30,32-33H,1,15H2,2-9H3/t18-,25+,26+,27+,28-,29-,30+,32-,33-,34+,35+,36-/m0/s1

InChI Key

HMLAXYUEYCSDRE-PJGWDLTOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia teheranica	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyridine
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
Acetal
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
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	3.14	ALOGPS
logS	-4.4	ALOGPS

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

163185189

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4s,5s,7r,8s,9r,10r,11s,14r,15r)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate (NP0157511)

MOL for NP0157511 ((1r,2r,3r,4s,5s,7r,8s,9r,10r,11s,14r,15r)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

3D MOL for NP0157511 ((1r,2r,3r,4s,5s,7r,8s,9r,10r,11s,14r,15r)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

3D SDF for NP0157511 ((1r,2r,3r,4s,5s,7r,8s,9r,10r,11s,14r,15r)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

3D-SDF for NP0157511 ((1r,2r,3r,4s,5s,7r,8s,9r,10r,11s,14r,15r)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

PDB for NP0157511 ((1r,2r,3r,4s,5s,7r,8s,9r,10r,11s,14r,15r)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

3D PDB for NP0157511 ((1r,2r,3r,4s,5s,7r,8s,9r,10r,11s,14r,15r)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

SMILES for NP0157511 ((1r,2r,3r,4s,5s,7r,8s,9r,10r,11s,14r,15r)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

INCHI for NP0157511 ((1r,2r,3r,4s,5s,7r,8s,9r,10r,11s,14r,15r)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

Structure for NP0157511 ((1r,2r,3r,4s,5s,7r,8s,9r,10r,11s,14r,15r)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

3D Structure for NP0157511 ((1r,2r,3r,4s,5s,7r,8s,9r,10r,11s,14r,15r)-2,4,7,14,15-pentakis(acetyloxy)-5,9-dimethyl-11-(prop-1-en-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)