NP-MRD: Showing NP-Card for 13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate (NP0241335)

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Record Information

Version

2.0

Created at

2022-09-07 01:23:29 UTC

Updated at

2022-09-07 01:23:29 UTC

NP-MRD ID

NP0241335

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate

Description

13-(Acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]Pentadeca-3,8-dien-14-yl dodecanoate belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. 13-(Acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]Pentadeca-3,8-dien-14-yl dodecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121521132D          

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    0.8807   -9.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv0541 04121521132D          

 42 45  0  0  0  0            999 V2000
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    3.0241  -10.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386   -9.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531  -10.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -9.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8820  -10.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5965   -9.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110  -10.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0254   -9.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7399  -10.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7399  -10.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4544   -9.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1688  -10.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833   -9.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833   -8.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5978  -10.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5361   -9.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2428   -9.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1688   -8.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9274   -8.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1110   -7.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4702   -9.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2919   -8.9609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0471   -9.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4051  -10.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0471  -11.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2428  -11.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5978  -10.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833  -11.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1688  -11.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3564  -11.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4510  -12.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9207  -13.1312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1688  -10.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3438  -10.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9313  -11.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3438  -12.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1063  -11.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5615  -11.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3773  -11.7518    0.0000 O   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  1  0  0  0  0
  4  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
  8  9  1  0  0  0  0
  9 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 15 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241335

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3CC(CO)=CC2C2C(C)(CO)C12OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O8/c1-6-7-8-9-10-11-12-13-14-15-28(38)41-31-22(3)33(40)26-16-21(2)29(39)25(26)17-24(19-35)18-27(33)30-32(5,20-36)34(30,31)42-23(4)37/h16,18,22,25-27,30-31,35-36,40H,6-15,17,19-20H2,1-5H3

> <INCHI_KEY>
WZWXKFZMCSMNBU-UHFFFAOYSA-N

> <FORMULA>
C34H52O8

> <MOLECULAR_WEIGHT>
588.782

> <EXACT_MASS>
588.366218634

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.76845067916787

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.384026607666665

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.043472770076797

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.884226237868752

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9419530935466636

> <JCHEM_POLAR_SURFACE_AREA>
130.35999999999999

> <JCHEM_REFRACTIVITY>
160.43580000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       1.644 -18.035   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.978 -18.805   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.311 -18.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.645 -18.805   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.979 -18.035   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.312 -18.805   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.646 -18.035   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.980 -18.805   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.313 -18.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.647 -18.805   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.981 -18.035   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.314 -18.805   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.314 -20.345   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      17.648 -18.035   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.982 -18.805   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.316 -18.035   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.316 -16.495   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.649 -18.805   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.534 -17.269   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      22.853 -17.844   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.715 -16.311   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.131 -15.705   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.474 -14.204   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.144 -16.865   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      26.678 -16.727   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      24.355 -18.187   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.023 -19.575   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.355 -20.962   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.853 -21.305   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.649 -20.345   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.316 -21.115   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.982 -21.885   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.465 -22.152   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.509 -23.332   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      18.519 -24.511   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      18.982 -20.345   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.442 -20.345   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.672 -21.678   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.442 -23.012   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.132 -21.678   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.315 -22.166   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      26.838 -21.937   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   36                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   30                                             
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   20   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   18   31                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34   36                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   32   15   31   37                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   28   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
13-(Acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0,.0,]pentadeca-3,8-dien-14-yl dodecanoic acid	Generator
13-(Acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoic acid	Generator

Chemical Formula

C₃₄H₅₂O₈

Average Mass

588.7820 Da

Monoisotopic Mass

588.36622 Da

IUPAC Name

13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate

Traditional Name

13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3CC(CO)=CC2C2C(C)(CO)C12OC(C)=O

InChI Identifier

InChI=1S/C34H52O8/c1-6-7-8-9-10-11-12-13-14-15-28(38)41-31-22(3)33(40)26-16-21(2)29(39)25(26)17-24(19-35)18-27(33)30-32(5,20-36)34(30,31)42-23(4)37/h16,18,22,25-27,30-31,35-36,40H,6-15,17,19-20H2,1-5H3

InChI Key

WZWXKFZMCSMNBU-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Tigliane diterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.68	ALOGPS
logP	4.38	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.88	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.36 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	160.44 m³·mol⁻¹	ChemAxon
Polarizability	67.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate (NP0241335)

MOL for NP0241335 (13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate)

3D MOL for NP0241335 (13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate)

3D SDF for NP0241335 (13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate)

3D-SDF for NP0241335 (13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate)

PDB for NP0241335 (13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate)

3D PDB for NP0241335 (13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate)

SMILES for NP0241335 (13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate)

INCHI for NP0241335 (13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate)

Structure for NP0241335 (13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate)

3D Structure for NP0241335 (13-(acetyloxy)-1-hydroxy-8,12-bis(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl dodecanoate)