NP-MRD: Showing NP-Card for Episilvestrol acetonide (NP0350733)

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Record Information

Version

2.0

Created at

2025-02-11 15:45:16 UTC

Updated at

2025-03-20 22:35:58 UTC

NP-MRD ID

NP0350733

Natural Product DOI

https://doi.org/10.57994/3716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Episilvestrol acetonide

Description

Based on a literature review very few articles have been published on Episilvestrol acetonide.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05112315522D          

 51 57  0  0  1  0            999 V2000
    2.1788   -0.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -1.6236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7333   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -0.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   -2.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076   -1.5999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4682   -0.8105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6648   -0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253    0.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322   -0.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751   -1.1853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8785   -1.3727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5024   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2086   -1.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8398   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0049   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1991   -2.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.9748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111   -1.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -2.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -2.4030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6219   -3.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -4.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -4.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -5.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -6.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -4.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -3.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -2.3868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3153   -3.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -4.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -3.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -1.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2056   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -1.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   -1.1256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2670   -0.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 17 23  1  6  0  0  0
 16 24  1  1  0  0  0
 16 25  1  0  0  0  0
 10 25  1  0  0  0  0
  8 26  2  0  0  0  0
  3 27  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  2  0  0  0  0
 50 45  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END


  Mrv2104 05112315522D          

 51 57  0  0  1  0            999 V2000
    2.1788   -0.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -1.6236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7333   -1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973   -1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -0.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   -2.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076   -1.5999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4682   -0.8105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6648   -0.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253    0.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0322   -0.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8357   -0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751   -1.1853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8785   -1.3727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5024   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2086   -1.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212   -2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8398   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0049   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1991   -2.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.9748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111   -1.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -2.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959   -2.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -2.4030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6219   -3.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -4.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893   -4.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731   -5.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -6.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -4.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -3.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133   -2.3868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3153   -3.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6359   -3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -4.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807   -4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -3.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739   -1.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2056   -1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -0.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8294   -1.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507   -1.1256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2670   -0.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 17 23  1  6  0  0  0
 16 24  1  1  0  0  0
 16 25  1  0  0  0  0
 10 25  1  0  0  0  0
  8 26  2  0  0  0  0
  3 27  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 30 37  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 39 44  1  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  2  0  0  0  0
 50 45  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0350733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CO[C@@H](OC)[C@H](OC2=CC3=C(C(OC)=C2)[C@]2(O)[C@H](O)[C@@H]([C@@H](C4=CC=CC=C4)[C@@]2(O3)C2=CC=C(OC)C=C2)C(=O)OC)O1)[C@@H]1COC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O13/c1-35(2)46-19-27(49-35)26-18-45-33(44-6)34(48-26)47-23-16-24(42-4)30-25(17-23)50-37(21-12-14-22(41-3)15-13-21)29(20-10-8-7-9-11-20)28(32(39)43-5)31(38)36(30,37)40/h7-17,26-29,31,33-34,38,40H,18-19H2,1-6H3/t26-,27+,28-,29-,31-,33-,34-,36+,37+/m1/s1

> <INCHI_KEY>
XOSLVJPETCOSEE-HSZIVSLMSA-N

> <FORMULA>
C37H42O13

> <MOLECULAR_WEIGHT>
694.73

> <EXACT_MASS>
694.262541412

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.41263861106796

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3R,4R,5S,6R)-10-{[(2S,3R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1,4-dioxan-2-yl]oxy}-2,3-dihydroxy-12-methoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-triene-4-carboxylate

> <JCHEM_LOGP>
3.675075484333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.029969574631936

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.61461866349055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5745769971094146

> <JCHEM_POLAR_SURFACE_AREA>
149.83

> <JCHEM_REFRACTIVITY>
174.18370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3R,4R,5S,6R)-10-{[(2S,3R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1,4-dioxan-2-yl]oxy}-2,3-dihydroxy-12-methoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-triene-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAY-23         0                                  
HETATM    1  O   UNK     0       4.067  -1.576   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.562  -3.031   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.102  -3.061   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.155  -1.937   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.708  -0.463   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.761   0.661   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.655  -2.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.102  -3.761   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.601  -4.110   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      10.654  -2.987   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.207  -1.513   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.708  -1.163   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.261   0.311   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.260  -0.389   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.760  -0.739   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.207  -2.212   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.707  -2.562   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.871  -1.555   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.189  -2.351   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.840  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.368  -4.042   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.809  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.305  -3.981   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0      13.654  -3.686   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      12.154  -3.336   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.049  -4.885   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.549  -4.535   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.286  -5.415   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.058  -4.486   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.027  -6.025   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.346  -6.821   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.315  -8.361   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.967  -9.105   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.936 -10.644   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.255 -11.441   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.649  -8.309   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.679  -6.769   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.518  -4.455   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.589  -5.683   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.187  -7.102   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.257  -8.330   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.271  -8.139   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.869  -6.720   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.940  -5.492   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.071  -2.982   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.384  -2.477   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.674  -0.965   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.490   0.043   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.548  -3.485   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.335  -2.101   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.365  -0.561   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   29   50                                             
CONECT    3    2    4   27                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   24   25                                             
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   17                                                       
CONECT   24   16                                                            
CONECT   25   16   10                                                       
CONECT   26    8   27                                                       
CONECT   27    3   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29    2   28   30   38                                             
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   30                                                       
CONECT   38   29   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   38   46   50                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46                                                            
CONECT   50   45    2   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂O₁₃

Average Mass

694.7300 Da

Monoisotopic Mass

694.26254 Da

IUPAC Name

methyl (2S,3R,4R,5S,6R)-10-{[(2S,3R,6R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-1,4-dioxan-2-yl]oxy}-2,3-dihydroxy-12-methoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-triene-4-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CO[C@@H](OC)[C@H](OC2=CC3=C(C(OC)=C2)[C@]2(O)[C@H](O)[C@@H]([C@@H](C4=CC=CC=C4)[C@@]2(O3)C2=CC=C(OC)C=C2)C(=O)OC)O1)[C@@H]1COC(C)(C)O1

InChI Identifier

InChI=1S/C37H42O13/c1-35(2)46-19-27(49-35)26-18-45-33(44-6)34(48-26)47-23-16-24(42-4)30-25(17-23)50-37(21-12-14-22(41-3)15-13-21)29(20-10-8-7-9-11-20)28(32(39)43-5)31(38)36(30,37)40/h7-17,26-29,31,33-34,38,40H,18-19H2,1-6H3/t26-,27+,28-,29-,31-,33-,34-,36+,37+/m1/s1

InChI Key

XOSLVJPETCOSEE-HSZIVSLMSA-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)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	rakotondraibe.1@osu.edu	The Ohio State University	Harinantenaina Liva Rakotondraibe	2025-02-11	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aglaia perviridis		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	3.68	ChemAxon
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	149.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	174.18 m³·mol⁻¹	ChemAxon
Polarizability	71.41 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Episilvestrol acetonide (NP0350733)

MOL for NP0350733 (Episilvestrol acetonide)

3D MOL for NP0350733 (Episilvestrol acetonide)

3D SDF for NP0350733 (Episilvestrol acetonide)

3D-SDF for NP0350733 (Episilvestrol acetonide)

PDB for NP0350733 (Episilvestrol acetonide)

3D PDB for NP0350733 (Episilvestrol acetonide)

SMILES for NP0350733 (Episilvestrol acetonide)

INCHI for NP0350733 (Episilvestrol acetonide)

Structure for NP0350733 (Episilvestrol acetonide)

3D Structure for NP0350733 (Episilvestrol acetonide)