NP-MRD: Showing NP-Card for (3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-5-hydroxy-3-((4-hydroxypiperidin-1-yl)methyl)-4-(isobutyryloxy)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate (NP0351145)

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Record Information

Version

2.0

Created at

2025-06-09 18:26:00 UTC

Updated at

2025-07-24 18:39:36 UTC

NP-MRD ID

NP0351145

Natural Product DOI

https://doi.org/10.57994/4134

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-5-hydroxy-3-((4-hydroxypiperidin-1-yl)methyl)-4-(isobutyryloxy)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate

Description

Based on a literature review very few articles have been published on (3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-5-hydroxy-3-((4-hydroxypiperidin-1-yl)methyl)-4-(isobutyryloxy)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01012319132D          

 40 43  0  0  1  0            999 V2000
    0.5433   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5983   -0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -0.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    0.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3115   -0.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668   -3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 12  3  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  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
 15 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 32 27  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 32  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 34  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  1  0  0  0
  2 40  1  0  0  0  0
M  END


  Mrv2104 01012319132D          

 40 43  0  0  1  0            999 V2000
    0.5433   -1.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5983   -0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -0.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2392   -0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    0.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    0.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    0.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3115   -0.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -0.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0668   -3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  6  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 12  3  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  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
 15 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  6  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 32 27  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  6  0  0  0
 34 32  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 34  1  0  0  0  0
 12 39  1  0  0  0  0
 39 40  1  1  0  0  0
  2 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H]3[C@@H](CN4CCC(O)CC4)C(=O)O[C@@H]3[C@H](OC(C)=O)[C@]1(C)[C@H](CC[C@]2(C)O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H43NO10/c1-14(2)25(33)38-21-20-18(13-29-11-8-17(32)9-12-29)26(34)39-22(20)24(37-16(4)31)28(6)19(36-15(3)30)7-10-27(5,35)23(21)28/h14,17-24,32,35H,7-13H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,27+,28-/m1/s1

> <INCHI_KEY>
OYGKYJAGJJUNHH-XZGJXVSNSA-N

> <FORMULA>
C28H43NO10

> <MOLECULAR_WEIGHT>
553.649

> <EXACT_MASS>
553.288696589

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.02467030582187

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8,9-bis(acetyloxy)-5-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-2-oxo-dodecahydronaphtho[2,3-b]furan-4-yl 2-methylpropanoate

> <JCHEM_LOGP>
0.10828024333333443

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.29785199937434

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.557522591021407

> <JCHEM_PKA_STRONGEST_BASIC>
8.653760187597548

> <JCHEM_POLAR_SURFACE_AREA>
148.9

> <JCHEM_REFRACTIVITY>
136.3752

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8,9-bis(acetyloxy)-5-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-2-oxo-octahydro-3H-naphtho[2,3-b]furan-4-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JAN-23         0                                  
HETATM    1  O   UNK     0       1.014  -3.613   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.554  -3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.459  -2.367   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.983  -0.902   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.477  -0.582   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.447  -1.727   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.060  -1.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.536   0.058   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.042   0.378   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.505   1.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.001   0.882   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.258  -0.533   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.591   1.777   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258   2.547   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.925   2.547   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.925  -0.533   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       8.925  -3.613   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.915  -0.893   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.935  -0.893   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.925  -6.693   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.259  -7.463   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.592  -6.693   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.259  -9.003   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.591  -5.923   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.258  -6.693   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.924  -7.463   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.924  -9.003   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.590  -6.693   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.459  -4.859   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    3   13   39                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15                                                            
CONECT   20   13   21   22   32                                             
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   20   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   12   40                                                  
CONECT   40   39    2                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
(3S,3AS,4S,4ar,5S,8S,8as,9R,9as)-5-hydroxy-3-((4-hydroxypiperidin-1-yl)methyl)-4-(isobutyryloxy)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetic acid	Generator

Chemical Formula

C₂₈H₄₃NO₁₀

Average Mass

553.6490 Da

Monoisotopic Mass

553.28870 Da

IUPAC Name

(3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8,9-bis(acetyloxy)-5-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-2-oxo-dodecahydronaphtho[2,3-b]furan-4-yl 2-methylpropanoate

Traditional Name

(3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8,9-bis(acetyloxy)-5-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]-5,8a-dimethyl-2-oxo-octahydro-3H-naphtho[2,3-b]furan-4-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@@H](OC(=O)C(C)C)[C@@H]3[C@@H](CN4CCC(O)CC4)C(=O)O[C@@H]3[C@H](OC(C)=O)[C@]1(C)[C@H](CC[C@]2(C)O)OC(C)=O

InChI Identifier

InChI=1S/C28H43NO10/c1-14(2)25(33)38-21-20-18(13-29-11-8-17(32)9-12-29)26(34)39-22(20)24(37-16(4)31)28(6)19(36-15(3)30)7-10-27(5,35)23(21)28/h14,17-24,32,35H,7-13H2,1-6H3/t18-,19+,20+,21+,22+,23-,24+,27+,28-/m1/s1

InChI Key

OYGKYJAGJJUNHH-XZGJXVSNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	1479034609@qq.com	Hainan Normal University	1479034609@qq.com	2025-06-08	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	1479034609@qq.com	Hainan Normal University	1479034609@qq.com	2025-06-08	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	1479034609@qq.com	Hainan Normal University	1479034609@qq.com	2025-06-08	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	1479034609@qq.com	Hainan Normal University	1479034609@qq.com	2025-06-08	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	1479034609@qq.com	Hainan Normal University	1479034609@qq.com	2025-06-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	1479034609@qq.com	Hainan Normal University	1479034609@qq.com	2025-06-08	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	0.11	ChemAxon
pKa (Strongest Acidic)	14.56	ChemAxon
pKa (Strongest Basic)	8.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	148.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	136.38 m³·mol⁻¹	ChemAxon
Polarizability	58.02 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-5-hydroxy-3-((4-hydroxypiperidin-1-yl)methyl)-4-(isobutyryloxy)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate (NP0351145)

MOL for NP0351145 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-5-hydroxy-3-((4-hydroxypiperidin-1-yl)methyl)-4-(isobutyryloxy)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

3D MOL for NP0351145 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-5-hydroxy-3-((4-hydroxypiperidin-1-yl)methyl)-4-(isobutyryloxy)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

3D SDF for NP0351145 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-5-hydroxy-3-((4-hydroxypiperidin-1-yl)methyl)-4-(isobutyryloxy)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

3D-SDF for NP0351145 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-5-hydroxy-3-((4-hydroxypiperidin-1-yl)methyl)-4-(isobutyryloxy)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

PDB for NP0351145 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-5-hydroxy-3-((4-hydroxypiperidin-1-yl)methyl)-4-(isobutyryloxy)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

3D PDB for NP0351145 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-5-hydroxy-3-((4-hydroxypiperidin-1-yl)methyl)-4-(isobutyryloxy)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

SMILES for NP0351145 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-5-hydroxy-3-((4-hydroxypiperidin-1-yl)methyl)-4-(isobutyryloxy)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

INCHI for NP0351145 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-5-hydroxy-3-((4-hydroxypiperidin-1-yl)methyl)-4-(isobutyryloxy)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

Structure for NP0351145 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-5-hydroxy-3-((4-hydroxypiperidin-1-yl)methyl)-4-(isobutyryloxy)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)

3D Structure for NP0351145 ((3S,3aS,4S,4aR,5S,8S,8aS,9R,9aS)-5-hydroxy-3-((4-hydroxypiperidin-1-yl)methyl)-4-(isobutyryloxy)-5,8a-dimethyl-2-oxododecahydronaphtho[2,3-b]furan-8,9-diyl diacetate)