NP-MRD: Showing NP-Card for (1s,2s,3s,4as,4br,6as,7s,10as,10br,12s,12as)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-tetradecahydrochrysen-3-yl (3s)-3-hydroxypentanoate (NP0263251)

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Record Information

Version

2.0

Created at

2022-09-08 06:22:54 UTC

Updated at

2022-09-08 06:22:54 UTC

NP-MRD ID

NP0263251

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3s,4as,4br,6as,7s,10as,10br,12s,12as)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-tetradecahydrochrysen-3-yl (3s)-3-hydroxypentanoate

Description

(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-octadecahydrochrysen-3-yl (3S)-3-hydroxypentanoate belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. (1s,2s,3s,4as,4br,6as,7s,10as,10br,12s,12as)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-tetradecahydrochrysen-3-yl (3s)-3-hydroxypentanoate is found in Strepsichordaia lendenfeldi. Based on a literature review very few articles have been published on (1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-octadecahydrochrysen-3-yl (3S)-3-hydroxypentanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082208222D          

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    3.5724   -1.2375    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


  Mrv1652309082208222D          

 41 44  0  0  1  0            999 V2000
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7599   -5.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902   -4.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777   -4.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    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  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  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  1  0  0  0
 26 28  1  6  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 33  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  6  0  0  0
 12 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  2  0  0  0  0
 35 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0263251

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](O)CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@H]4[C@@](C)(CC)CCC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]2(C)[C@@H](C=O)[C@@H]1C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O7/c1-9-22(38)16-29(39)41-24-17-27-33(7)15-12-25-31(5,10-2)13-11-14-32(25,6)26(33)18-28(40-21(4)37)34(27,8)23(19-35)30(24)20(3)36/h19,22-28,30,38H,9-18H2,1-8H3/t22-,23-,24-,25-,26+,27-,28-,30-,31-,32-,33+,34+/m0/s1

> <INCHI_KEY>
MIYXPSHQNVQLNU-GVBLDBDTSA-N

> <FORMULA>
C34H54O7

> <MOLECULAR_WEIGHT>
574.799

> <EXACT_MASS>
574.386954079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.02768663556972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-octadecahydrochrysen-3-yl (3S)-3-hydroxypentanoate

> <JCHEM_LOGP>
4.993526185

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.012064010670013

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.844376254004462

> <JCHEM_PKA_STRONGEST_BASIC>
-2.794810775911669

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
155.9309

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-tetradecahydrochrysen-3-yl (3S)-3-hydroxypentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.152 -10.277   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.142  -8.563   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.625  -8.295   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.338  -6.930   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.338  -5.390   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                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   33                                                  
CONECT   12   11   13   14   35                                             
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22   23   30                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   30                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   26   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   11   20   34                                             
CONECT   34   33                                                            
CONECT   35   12   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35    9   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,3S,4AS,4BR,6as,7S,10as,10BR,12S,12as)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-octadecahydrochrysen-3-yl (3S)-3-hydroxypentanoic acid	Generator

Chemical Formula

C₃₄H₅₄O₇

Average Mass

574.7990 Da

Monoisotopic Mass

574.38695 Da

IUPAC Name

(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-octadecahydrochrysen-3-yl (3S)-3-hydroxypentanoate

Traditional Name

(1S,2S,3S,4aS,4bR,6aS,7S,10aS,10bR,12S,12aS)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-tetradecahydrochrysen-3-yl (3S)-3-hydroxypentanoate

CAS Registry Number

Not Available

SMILES

CC[C@H](O)CC(=O)O[C@H]1C[C@H]2[C@]3(C)CC[C@H]4[C@@](C)(CC)CCC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]2(C)[C@@H](C=O)[C@@H]1C(C)=O

InChI Identifier

InChI=1S/C34H54O7/c1-9-22(38)16-29(39)41-24-17-27-33(7)15-12-25-31(5,10-2)13-11-14-32(25,6)26(33)18-28(40-21(4)37)34(27,8)23(19-35)30(24)20(3)36/h19,22-28,30,38H,9-18H2,1-8H3/t22-,23-,24-,25-,26+,27-,28-,30-,31-,32-,33+,34+/m0/s1

InChI Key

MIYXPSHQNVQLNU-GVBLDBDTSA-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
Strepsichordaia lendenfeldi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Scalarane sesterterpenoids

Alternative Parents

Substituents

Scalarane sesterterpenoid
Oxosteroid
17-oxosteroid
Steroid
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Aldehyde
Organooxygen 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	4.99	ChemAxon
pKa (Strongest Acidic)	12.84	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.93 m³·mol⁻¹	ChemAxon
Polarizability	66.03 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

162963268

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3s,4as,4br,6as,7s,10as,10br,12s,12as)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-tetradecahydrochrysen-3-yl (3s)-3-hydroxypentanoate (NP0263251)

MOL for NP0263251 ((1s,2s,3s,4as,4br,6as,7s,10as,10br,12s,12as)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-tetradecahydrochrysen-3-yl (3s)-3-hydroxypentanoate)

3D MOL for NP0263251 ((1s,2s,3s,4as,4br,6as,7s,10as,10br,12s,12as)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-tetradecahydrochrysen-3-yl (3s)-3-hydroxypentanoate)

3D SDF for NP0263251 ((1s,2s,3s,4as,4br,6as,7s,10as,10br,12s,12as)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-tetradecahydrochrysen-3-yl (3s)-3-hydroxypentanoate)

3D-SDF for NP0263251 ((1s,2s,3s,4as,4br,6as,7s,10as,10br,12s,12as)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-tetradecahydrochrysen-3-yl (3s)-3-hydroxypentanoate)

PDB for NP0263251 ((1s,2s,3s,4as,4br,6as,7s,10as,10br,12s,12as)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-tetradecahydrochrysen-3-yl (3s)-3-hydroxypentanoate)

3D PDB for NP0263251 ((1s,2s,3s,4as,4br,6as,7s,10as,10br,12s,12as)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-tetradecahydrochrysen-3-yl (3s)-3-hydroxypentanoate)

SMILES for NP0263251 ((1s,2s,3s,4as,4br,6as,7s,10as,10br,12s,12as)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-tetradecahydrochrysen-3-yl (3s)-3-hydroxypentanoate)

INCHI for NP0263251 ((1s,2s,3s,4as,4br,6as,7s,10as,10br,12s,12as)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-tetradecahydrochrysen-3-yl (3s)-3-hydroxypentanoate)

Structure for NP0263251 ((1s,2s,3s,4as,4br,6as,7s,10as,10br,12s,12as)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-tetradecahydrochrysen-3-yl (3s)-3-hydroxypentanoate)

3D Structure for NP0263251 ((1s,2s,3s,4as,4br,6as,7s,10as,10br,12s,12as)-2-acetyl-12-(acetyloxy)-7-ethyl-1-formyl-4b,7,10a,12a-tetramethyl-tetradecahydrochrysen-3-yl (3s)-3-hydroxypentanoate)