NP-MRD: Showing NP-Card for 6-[11a-(hydroxymethyl)-3a,6,6,9b-tetramethyl-7-oxo-1h,2h,3h,3bh,4h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-hydroxy-2-methylheptan-3-yl acetate (NP0162316)

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Record Information

Version

2.0

Created at

2022-09-02 20:40:55 UTC

Updated at

2022-09-02 20:40:55 UTC

NP-MRD ID

NP0162316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[11a-(hydroxymethyl)-3a,6,6,9b-tetramethyl-7-oxo-1h,2h,3h,3bh,4h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-hydroxy-2-methylheptan-3-yl acetate

Description

5-(Acetyloxy)-2-hydroxy-6-[15-(hydroxymethyl)-1,6,6,11-tetramethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]-2-methylheptan-3-yl acetate belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. 6-[11a-(hydroxymethyl)-3a,6,6,9b-tetramethyl-7-oxo-1h,2h,3h,3bh,4h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-hydroxy-2-methylheptan-3-yl acetate is found in Leucopaxillus gentianeus. 5-(Acetyloxy)-2-hydroxy-6-[15-(hydroxymethyl)-1,6,6,11-tetramethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]-2-methylheptan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171519192D          

 41 44  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004171519192D          

 41 44  0  0  0  0            999 V2000
   -4.2370   -0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2370   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4745   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995   -2.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7120   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995   -1.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5370   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0620   -3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3475   -2.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495   -4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7765   -3.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8245   -2.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995   -2.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -2.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -3.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995   -1.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -1.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300   -0.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9763   -1.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1169   -0.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8468    1.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337    2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509    2.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640    2.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    1.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0730    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    0.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765    0.3799    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  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 18 39  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0162316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(CC(OC(C)=O)C(C)(C)O)OC(C)=O)C1CCC2(C)C3CC=C4C(CCC(=O)C4(C)C)C3(C)CCC12CO

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O7/c1-20(26(40-21(2)36)18-29(31(6,7)39)41-22(3)37)23-14-15-33(9)27-12-10-24-25(11-13-28(38)30(24,4)5)32(27,8)16-17-34(23,33)19-35/h10,20,23,25-27,29,35,39H,11-19H2,1-9H3

> <INCHI_KEY>
VNEQIRWUIXRANF-UHFFFAOYSA-N

> <FORMULA>
C34H54O7

> <MOLECULAR_WEIGHT>
574.799

> <EXACT_MASS>
574.386954079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
65.96261626426379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(acetyloxy)-2-hydroxy-6-[15-(hydroxymethyl)-1,6,6,11-tetramethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-3-yl acetate

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
4.393340101666665

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.545538185394815

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.298138555320662

> <JCHEM_PKA_STRONGEST_BASIC>
-0.810580964649603

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
157.96319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(acetyloxy)-2-hydroxy-6-[15-(hydroxymethyl)-1,6,6,11-tetramethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -7.909  -0.988   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.139  -2.322   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.909  -3.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.449  -3.655   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.219  -4.989   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -11.759  -4.989   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -12.529  -3.655   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -11.759  -2.322   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -14.069  -3.655   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.449  -6.323   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.115  -5.553   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.679  -7.656   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0     -10.783  -7.093   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -7.139  -4.989   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.599  -4.989   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.192  -4.363   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.829  -6.323   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.599  -2.322   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.694  -3.568   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.229  -3.092   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.229  -1.552   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.822  -2.178   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.085  -0.521   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.620  -0.997   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.524   0.033   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.204   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.261   2.016   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.581   3.522   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.436   4.552   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.028   4.077   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.173   5.107   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.348   2.570   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.418   1.462   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.865   2.838   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.405   0.985   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.725   2.492   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.870   1.461   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.014   0.431   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.694  -1.076   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.200  -0.756   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.676   0.709   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    3   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    2   19   39                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   39                                             
CONECT   22   21                                                            
CONECT   23   21   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   26   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   27   23   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   18   21   40                                             
CONECT   40   39   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
5-(Acetyloxy)-2-hydroxy-6-[15-(hydroxymethyl)-1,6,6,11-tetramethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadec-7-en-14-yl]-2-methylheptan-3-yl acetic acid	Generator
5-(Acetyloxy)-2-hydroxy-6-[15-(hydroxymethyl)-1,6,6,11-tetramethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-3-yl acetic acid	Generator

Chemical Formula

C₃₄H₅₄O₇

Average Mass

574.7990 Da

Monoisotopic Mass

574.38695 Da

IUPAC Name

5-(acetyloxy)-2-hydroxy-6-[15-(hydroxymethyl)-1,6,6,11-tetramethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-3-yl acetate

Traditional Name

5-(acetyloxy)-2-hydroxy-6-[15-(hydroxymethyl)-1,6,6,11-tetramethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C(CC(OC(C)=O)C(C)(C)O)OC(C)=O)C1CCC2(C)C3CC=C4C(CCC(=O)C4(C)C)C3(C)CCC12CO

InChI Identifier

InChI=1S/C34H54O7/c1-20(26(40-21(2)36)18-29(31(6,7)39)41-22(3)37)23-14-15-33(9)27-12-10-24-25(11-13-28(38)30(24,4)5)32(27,8)16-17-34(23,33)19-35/h10,20,23,25-27,29,35,39H,11-19H2,1-9H3

InChI Key

VNEQIRWUIXRANF-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
Leucopaxillus gentianeus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cucurbitacins

Direct Parent

Cucurbitacins

Alternative Parents

Substituents

Cucurbitacin skeleton
Triterpenoid
25-hydroxysteroid
Steroid ester
18-hydroxysteroid
3-oxo-delta-5-steroid
3-oxosteroid
Oxosteroid
Hydroxysteroid
Delta-5-steroid
Dicarboxylic acid or derivatives
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Ketone
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Primary alcohol
Organooxygen compound
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	5.22	ALOGPS
logP	4.39	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14.3	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	157.96 m³·mol⁻¹	ChemAxon
Polarizability	65.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

72977263

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[11a-(hydroxymethyl)-3a,6,6,9b-tetramethyl-7-oxo-1h,2h,3h,3bh,4h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-hydroxy-2-methylheptan-3-yl acetate (NP0162316)

MOL for NP0162316 (6-[11a-(hydroxymethyl)-3a,6,6,9b-tetramethyl-7-oxo-1h,2h,3h,3bh,4h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-hydroxy-2-methylheptan-3-yl acetate)

3D MOL for NP0162316 (6-[11a-(hydroxymethyl)-3a,6,6,9b-tetramethyl-7-oxo-1h,2h,3h,3bh,4h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-hydroxy-2-methylheptan-3-yl acetate)

3D SDF for NP0162316 (6-[11a-(hydroxymethyl)-3a,6,6,9b-tetramethyl-7-oxo-1h,2h,3h,3bh,4h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-hydroxy-2-methylheptan-3-yl acetate)

3D-SDF for NP0162316 (6-[11a-(hydroxymethyl)-3a,6,6,9b-tetramethyl-7-oxo-1h,2h,3h,3bh,4h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-hydroxy-2-methylheptan-3-yl acetate)

PDB for NP0162316 (6-[11a-(hydroxymethyl)-3a,6,6,9b-tetramethyl-7-oxo-1h,2h,3h,3bh,4h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-hydroxy-2-methylheptan-3-yl acetate)

3D PDB for NP0162316 (6-[11a-(hydroxymethyl)-3a,6,6,9b-tetramethyl-7-oxo-1h,2h,3h,3bh,4h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-hydroxy-2-methylheptan-3-yl acetate)

SMILES for NP0162316 (6-[11a-(hydroxymethyl)-3a,6,6,9b-tetramethyl-7-oxo-1h,2h,3h,3bh,4h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-hydroxy-2-methylheptan-3-yl acetate)

INCHI for NP0162316 (6-[11a-(hydroxymethyl)-3a,6,6,9b-tetramethyl-7-oxo-1h,2h,3h,3bh,4h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-hydroxy-2-methylheptan-3-yl acetate)

Structure for NP0162316 (6-[11a-(hydroxymethyl)-3a,6,6,9b-tetramethyl-7-oxo-1h,2h,3h,3bh,4h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-hydroxy-2-methylheptan-3-yl acetate)

3D Structure for NP0162316 (6-[11a-(hydroxymethyl)-3a,6,6,9b-tetramethyl-7-oxo-1h,2h,3h,3bh,4h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-1-yl]-5-(acetyloxy)-2-hydroxy-2-methylheptan-3-yl acetate)