NP-MRD: Showing NP-Card for 7-{5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}octane-1,2,3,4-tetrol (NP0322842)

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Record Information

Version

2.0

Created at

2022-09-12 01:51:53 UTC

Updated at

2022-09-12 01:51:53 UTC

NP-MRD ID

NP0322842

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}octane-1,2,3,4-tetrol

Description

7-{1,2,9,11,14,18,18-Heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl}octane-1,2,3,4-tetrol belongs to the class of organic compounds known as bacteriohopanoids. These are bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond. 7-{5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}octane-1,2,3,4-tetrol is found in Plakortis simplex. 7-{1,2,9,11,14,18,18-Heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-6-yl}octane-1,2,3,4-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191515252D          

 40 44  0  0  0  0            999 V2000
    1.8094   -4.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -5.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2384   -5.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -6.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -5.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -4.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -6.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963   -5.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107   -5.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -6.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -6.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -6.2351    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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  2 13  1  0  0  0  0
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 38 39  1  0  0  0  0
 21 39  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END

     RDKit          3D

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 40102  1  0
 40103  1  0
 40104  1  0
 38100  1  0
 38101  1  0
 37 98  1  0
 37 99  1  0
 36 96  1  0
 36 97  1  0
 34 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  0
 35 94  1  0
 35 95  1  0
 32 89  1  1
 31 87  1  0
 31 88  1  0
 30 85  1  0
 30 86  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
M  END


  Mrv1533004191515252D          

 40 44  0  0  0  0            999 V2000
    1.8094   -4.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -5.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -5.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -6.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -5.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -4.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3818   -6.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963   -5.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107   -5.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -6.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -6.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -6.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -6.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -5.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206   -4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726   -5.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177   -6.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -6.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -7.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767   -6.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6316   -5.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -5.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907   -6.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7976   -5.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -5.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005   -4.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002   -4.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915   -3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936   -4.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415   -4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -4.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -5.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934   -4.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 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
 16 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 21 39  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322842

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(O)C(O)C(O)CO)C1CCC2(C)C1CCC1(C)C2C(C)CC2C3(C)CCCC(C)(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H64O4/c1-22(10-11-26(38)30(40)27(39)21-37)24-12-17-33(5)25(24)13-18-36(8)31(33)23(2)20-29-34(6)16-9-15-32(3,4)28(34)14-19-35(29,36)7/h22-31,37-40H,9-21H2,1-8H3

> <INCHI_KEY>
KCRHAECLNGOCMY-UHFFFAOYSA-N

> <FORMULA>
C36H64O4

> <MOLECULAR_WEIGHT>
560.904

> <EXACT_MASS>
560.480460541

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
69.02894501731609

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{1,2,9,11,14,18,18-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl}octane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
6.874976342666668

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.113699654948054

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.914407126687436

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741465162931267

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
163.18210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{1,2,9,11,14,18,18-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl}octane-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       3.378  -8.811   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.378 -10.351   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.711 -11.121   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.045 -10.351   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.379 -11.121   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.379 -12.661   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.712 -10.351   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.712  -8.811   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.046 -11.121   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.046 -12.661   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.380 -10.351   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.713 -11.121   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.044 -11.121   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.883 -12.652   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.377 -12.973   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.393 -11.639   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.299 -12.885   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.637 -10.494   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.161  -9.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.345  -8.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.376  -9.854   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.851  -8.389   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.900 -11.319   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.930 -12.463   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.454 -13.928   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.437 -12.143   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.912 -10.678   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.419 -10.358   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.943 -11.823   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.449 -11.503   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.956 -11.182   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.431  -9.718   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.401  -8.573   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.707  -7.757   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.824  -7.145   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.895  -8.893   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.864  -7.749   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.358  -8.069   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.882  -9.534   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.721  -8.002   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    2   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   23                                             
CONECT   17   16                                                            
CONECT   18   16   13   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   39                                             
CONECT   22   21                                                            
CONECT   23   21   16   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29   30   36                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   28   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   21   27   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₄O₄

Average Mass

560.9040 Da

Monoisotopic Mass

560.48046 Da

IUPAC Name

7-{1,2,9,11,14,18,18-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl}octane-1,2,3,4-tetrol

Traditional Name

7-{1,2,9,11,14,18,18-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-6-yl}octane-1,2,3,4-tetrol

CAS Registry Number

Not Available

SMILES

CC(CCC(O)C(O)C(O)CO)C1CCC2(C)C1CCC1(C)C2C(C)CC2C3(C)CCCC(C)(C)C3CCC12C

InChI Identifier

InChI=1S/C36H64O4/c1-22(10-11-26(38)30(40)27(39)21-37)24-12-17-33(5)25(24)13-18-36(8)31(33)23(2)20-29-34(6)16-9-15-32(3,4)28(34)14-19-35(29,36)7/h22-31,37-40H,9-21H2,1-8H3

InChI Key

KCRHAECLNGOCMY-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
Plakortis simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bacteriohopanoids. These are bacterial terpenoids structurally characterized by a C30 skeleton, which is usually conjugated to a C5 (usually hydroxylated) unit linked by a carbon-carbon bond.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Hopanoids

Direct Parent

Bacteriohopanoids

Alternative Parents

Substituents

Bacteriohopane skeleton
Sesquaterpenoid
27-hydroxysteroid
25-hydroxysteroid
24-hydroxysteroid
Steroid
Fatty alcohol
Monosaccharide
Fatty acyl
Secondary alcohol
Polyol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
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	5.78	ALOGPS
logP	6.87	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	163.18 m³·mol⁻¹	ChemAxon
Polarizability	69.03 Å³	ChemAxon
Number of Rings	5	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

73802833

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-{5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}octane-1,2,3,4-tetrol (NP0322842)

MOL for NP0322842 (7-{5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}octane-1,2,3,4-tetrol)

3D MOL for NP0322842 (7-{5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}octane-1,2,3,4-tetrol)

3D SDF for NP0322842 (7-{5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}octane-1,2,3,4-tetrol)

3D-SDF for NP0322842 (7-{5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}octane-1,2,3,4-tetrol)

PDB for NP0322842 (7-{5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}octane-1,2,3,4-tetrol)

3D PDB for NP0322842 (7-{5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}octane-1,2,3,4-tetrol)

SMILES for NP0322842 (7-{5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}octane-1,2,3,4-tetrol)

INCHI for NP0322842 (7-{5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}octane-1,2,3,4-tetrol)

Structure for NP0322842 (7-{5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}octane-1,2,3,4-tetrol)

3D Structure for NP0322842 (7-{5a,5b,8,8,11a,13,13b-heptamethyl-hexadecahydrocyclopenta[a]chrysen-3-yl}octane-1,2,3,4-tetrol)