NP-MRD: Showing NP-Card for 1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 2-methylbut-2-enoate (NP0201871)

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Record Information

Version

2.0

Created at

2022-09-04 20:59:22 UTC

Updated at

2022-09-04 20:59:22 UTC

NP-MRD ID

NP0201871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 2-methylbut-2-enoate

Description

1,10,24,26,27-Pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]Heptacosan-9-yl 2-methylbut-2-enoate belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids. 1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 2-methylbut-2-enoate is found in Veratrum oblongum. Based on a literature review very few articles have been published on 1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]Heptacosan-9-yl 2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222592D          

 42 48  0  0  0  0            999 V2000
   -3.8302   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042222592D          

 42 48  0  0  0  0            999 V2000
   -3.8302   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   -1.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4180   -2.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2919   -2.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -1.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -1.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5188   -1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -0.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210    1.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    2.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876    2.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043   -0.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -0.7687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1305   -1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190   -2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5665   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1779   -0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533   -0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9648    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    1.4825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797    0.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060    0.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 11 13  1  0  0  0  0
 13 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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 24 36  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 16 38  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  8 41  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)C(CC24OCC13O)C1CN2CC(C)CCC2C(C)(O)C1C(O)C5O

> <INCHI_IDENTIFIER>
InChI=1S/C33H51NO8/c1-6-18(3)28(37)42-24-11-12-29(4)21-8-9-22-32(29,41-16-31(21,24)39)13-20-19-15-34-14-17(2)7-10-23(34)30(5,38)25(19)26(35)27(36)33(20,22)40/h6,17,19-27,35-36,38-40H,7-16H2,1-5H3

> <INCHI_KEY>
ZAOIBYFIMMGYJQ-UHFFFAOYSA-N

> <FORMULA>
C33H51NO8

> <MOLECULAR_WEIGHT>
589.77

> <EXACT_MASS>
589.361467606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
65.68772112211434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0^{2,13}.0^{5,10}.0^{6,13}.0^{16,25}.0^{18,23}]heptacosan-9-yl 2-methylbut-2-enoate

> <JCHEM_LOGP>
1.3698448963333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.058852862328148

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.503747249323215

> <JCHEM_PKA_STRONGEST_BASIC>
7.9717485623554305

> <JCHEM_POLAR_SURFACE_AREA>
139.92000000000002

> <JCHEM_REFRACTIVITY>
155.15890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0^{2,13}.0^{5,10}.0^{6,13}.0^{16,25}.0^{18,23}]heptacosan-9-yl 2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.150  -4.381   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.949  -3.416   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.514  -3.973   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.278  -5.495   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.313  -3.009   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.549  -1.487   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.878  -3.566   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.677  -2.601   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.968  -3.054   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.382  -2.074   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.743  -0.458   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.141   1.030   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.253   0.220   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.546   1.759   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.027   2.234   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.149   1.082   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.650   1.384   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.773   2.650   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.464   2.692   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.739   4.050   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.003   2.641   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.817   3.948   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.728   1.282   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.915  -0.025   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.640  -1.384   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.179  -1.435   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       9.904  -2.793   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.444  -2.845   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.169  -4.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.257  -1.537   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.532  -0.179   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.993  -0.128   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.268   1.231   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.600   2.003   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.372   2.767   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.375   0.026   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.328  -1.117   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.845  -0.563   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.612  -1.892   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.148  -2.064   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.763  -0.950   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.318   0.486   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   41                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   38                                             
CONECT   12   11                                                            
CONECT   13   11   14   41                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   38                                                  
CONECT   17   16   18   19   36                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   33                                                  
CONECT   24   23   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   26   33                                                  
CONECT   33   32   23   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   24   17   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   16   11   39                                             
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    8   13   42                                             
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Value	Source
1,10,24,26,27-Pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0,.0,.0,.0,.0,]heptacosan-9-yl 2-methylbut-2-enoic acid	Generator

Chemical Formula

C₃₃H₅₁NO₈

Average Mass

589.7700 Da

Monoisotopic Mass

589.36147 Da

IUPAC Name

1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0^{2,13}.0^{5,10}.0^{6,13}.0^{16,25}.0^{18,23}]heptacosan-9-yl 2-methylbut-2-enoate

Traditional Name

1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0^{2,13}.0^{5,10}.0^{6,13}.0^{16,25}.0^{18,23}]heptacosan-9-yl 2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)C(CC24OCC13O)C1CN2CC(C)CCC2C(C)(O)C1C(O)C5O

InChI Identifier

InChI=1S/C33H51NO8/c1-6-18(3)28(37)42-24-11-12-29(4)21-8-9-22-32(29,41-16-31(21,24)39)13-20-19-15-34-14-17(2)7-10-23(34)30(5,38)25(19)26(35)27(36)33(20,22)40/h6,17,19-27,35-36,38-40H,7-16H2,1-5H3

InChI Key

ZAOIBYFIMMGYJQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Veratrum oblongum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Cerveratrum-type alkaloids

Alternative Parents

Substituents

Cerveratrum-type alkaloid
Azasteroid
Quinolizidine
Alkaloid or derivatives
Fatty acid ester
Oxane
Piperidine
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
1,2-aminoalcohol
Oxacycle
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Organic oxygen compound
Amine
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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
logP	1.37	ChemAxon
pKa (Strongest Acidic)	12.5	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	139.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	155.16 m³·mol⁻¹	ChemAxon
Polarizability	65.69 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

163019630

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 2-methylbut-2-enoate (NP0201871)

MOL for NP0201871 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 2-methylbut-2-enoate)

3D MOL for NP0201871 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 2-methylbut-2-enoate)

3D SDF for NP0201871 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 2-methylbut-2-enoate)

3D-SDF for NP0201871 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 2-methylbut-2-enoate)

PDB for NP0201871 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 2-methylbut-2-enoate)

3D PDB for NP0201871 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 2-methylbut-2-enoate)

SMILES for NP0201871 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 2-methylbut-2-enoate)

INCHI for NP0201871 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 2-methylbut-2-enoate)

Structure for NP0201871 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 2-methylbut-2-enoate)

3D Structure for NP0201871 (1,10,24,26,27-pentahydroxy-6,20,24-trimethyl-12-oxa-18-azaheptacyclo[13.12.0.0²,¹³.0⁵,¹⁰.0⁶,¹³.0¹⁶,²⁵.0¹⁸,²³]heptacosan-9-yl 2-methylbut-2-enoate)