NP-MRD: Showing NP-Card for (1'r,2r,2's,3's,7's,8's,9'r,10's,11'r,13's,14'r,17'r)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-2'-yl acetate (NP0208531)

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Record Information

Version

2.0

Created at

2022-09-05 05:33:59 UTC

Updated at

2022-09-05 05:33:59 UTC

NP-MRD ID

NP0208531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2r,2's,3's,7's,8's,9'r,10's,11'r,13's,14'r,17'r)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-2'-yl acetate

Description

(1'R,2R,2'S,3'S,7'S,8'S,9'R,10'S,11'R,13'S,14'R,17'R)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]Octadecane]-2'-yl acetate belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. (1'r,2r,2's,3's,7's,8's,9'r,10's,11'r,13's,14'r,17'r)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-2'-yl acetate is found in Junceella fragilis. Based on a literature review very few articles have been published on (1'R,2R,2'S,3'S,7'S,8'S,9'R,10'S,11'R,13'S,14'R,17'R)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]Octadecane]-2'-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207342D          

 35 39  0  0  1  0            999 V2000
    0.1858   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    0.1101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0356   -0.1122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5719    1.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990    2.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6561    2.0786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2799    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    1.2420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0771    0.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.2489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0476   -0.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1993   -1.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598    0.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4369   -0.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    0.8591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4791    0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575    0.9245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2253    0.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5155   -0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    2.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    2.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0770    2.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    3.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    1.5386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6080    1.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4645    2.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    2.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0106    3.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    3.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  5 11  1  0  0  0  0
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  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
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 22 24  2  0  0  0  0
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 27 29  1  6  0  0  0
 30 27  1  1  0  0  0
 18 30  1  0  0  0  0
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 11 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END

     RDKit          3D

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    1.2584    0.4717   -0.9183 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9960    0.6210   -2.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052207342D          

 35 39  0  0  1  0            999 V2000
    0.1858   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4369   -0.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 29  1  6  0  0  0
 30 27  1  1  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0208531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C(=O)O[C@H]2[C@@H](Cl)C(=C)[C@H]3O[C@@]12[C@@H](OC(C)=O)[C@H]1[C@@]2(CO2)CC[C@H](OC(C)=O)[C@]1(C)[C@@H](O)[C@@H]3O

> <INCHI_IDENTIFIER>
InChI=1S/C24H31ClO10/c1-9-14(25)19-24(10(2)21(30)34-19)20(33-12(4)27)17-22(5,18(29)15(28)16(9)35-24)13(32-11(3)26)6-7-23(17)8-31-23/h10,13-20,28-29H,1,6-8H2,2-5H3/t10-,13-,14-,15+,16+,17+,18-,19-,20-,22-,23-,24-/m0/s1

> <INCHI_KEY>
UCGCXBUQKLRZPM-CMHJOHGDSA-N

> <FORMULA>
C24H31ClO10

> <MOLECULAR_WEIGHT>
514.95

> <EXACT_MASS>
514.1605749

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.07577983358233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,3'S,7'S,8'S,9'R,10'S,11'R,13'S,14'R,17'R)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecane]-2'-yl acetate

> <JCHEM_LOGP>
0.14644351366666644

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.525674945273309

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.999769833194136

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4196392075556084

> <JCHEM_POLAR_SURFACE_AREA>
141.12000000000003

> <JCHEM_REFRACTIVITY>
116.27349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,3'S,7'S,8'S,9'R,10'S,11'R,13'S,14'R,17'R)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0^{1,14}.0^{3,8}]octadecane]-2'-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.347  -2.347   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.719  -0.852   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.450   0.206   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -1.933  -0.210   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       0.006   1.737   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.067   2.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.297   4.186   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.931   5.589   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.225   3.880   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.522   5.251   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.546   2.318   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.010   0.983   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.253  -0.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.822  -0.774   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.105  -2.288   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.152   0.068   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.416  -0.812   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.479   1.604   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.494   0.446   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.014   1.726   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.887   0.457   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.422   0.579   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.084   1.970   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.296  -0.689   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.676   3.116   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.803   4.385   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.268   4.263   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.877   4.925   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.145   5.798   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.606   2.872   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.002   3.124   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.734   4.640   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.286   5.167   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.020   5.982   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.019   6.683   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5   12   31                                             
CONECT   12   11   13                                                       
CONECT   13   12    2   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   30                                             
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27   29                                                       
CONECT   29   28   27                                                       
CONECT   30   27   18   31                                                  
CONECT   31   30   11   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
(1'r,2R,2's,3's,7's,8's,9'r,10's,11'r,13's,14'r,17'r)-7'-(Acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0,.0,]octadecane]-2'-yl acetic acid	Generator

Chemical Formula

C₂₄H₃₁ClO₁₀

Average Mass

514.9500 Da

Monoisotopic Mass

514.16057 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1C(=O)O[C@H]2[C@@H](Cl)C(=C)[C@H]3O[C@@]12[C@@H](OC(C)=O)[C@H]1[C@@]2(CO2)CC[C@H](OC(C)=O)[C@]1(C)[C@@H](O)[C@@H]3O

InChI Identifier

InChI=1S/C24H31ClO10/c1-9-14(25)19-24(10(2)21(30)34-19)20(33-12(4)27)17-22(5,18(29)15(28)16(9)35-24)13(32-11(3)26)6-7-23(17)8-31-23/h10,13-20,28-29H,1,6-8H2,2-5H3/t10-,13-,14-,15+,16+,17+,18-,19-,20-,22-,23-,24-/m0/s1

InChI Key

UCGCXBUQKLRZPM-CMHJOHGDSA-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
Junceella fragilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Tricarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Pyran
Tetrahydrofuran
Furan
Secondary alcohol
Carboxylic acid ester
Lactone
1,2-diol
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Hydrocarbon derivative
Organic oxygen compound
Organohalogen compound
Organochloride
Organooxygen compound
Alcohol
Carbonyl group
Alkyl halide
Alkyl chloride
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.15	ChemAxon
pKa (Strongest Acidic)	13	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	141.12 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	116.27 m³·mol⁻¹	ChemAxon
Polarizability	49.08 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

10480880

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21778269

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2r,2's,3's,7's,8's,9'r,10's,11'r,13's,14'r,17'r)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-2'-yl acetate (NP0208531)

MOL for NP0208531 ((1'r,2r,2's,3's,7's,8's,9'r,10's,11'r,13's,14'r,17'r)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-2'-yl acetate)

3D MOL for NP0208531 ((1'r,2r,2's,3's,7's,8's,9'r,10's,11'r,13's,14'r,17'r)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-2'-yl acetate)

3D SDF for NP0208531 ((1'r,2r,2's,3's,7's,8's,9'r,10's,11'r,13's,14'r,17'r)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-2'-yl acetate)

3D-SDF for NP0208531 ((1'r,2r,2's,3's,7's,8's,9'r,10's,11'r,13's,14'r,17'r)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-2'-yl acetate)

PDB for NP0208531 ((1'r,2r,2's,3's,7's,8's,9'r,10's,11'r,13's,14'r,17'r)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-2'-yl acetate)

3D PDB for NP0208531 ((1'r,2r,2's,3's,7's,8's,9'r,10's,11'r,13's,14'r,17'r)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-2'-yl acetate)

SMILES for NP0208531 ((1'r,2r,2's,3's,7's,8's,9'r,10's,11'r,13's,14'r,17'r)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-2'-yl acetate)

INCHI for NP0208531 ((1'r,2r,2's,3's,7's,8's,9'r,10's,11'r,13's,14'r,17'r)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-2'-yl acetate)

Structure for NP0208531 ((1'r,2r,2's,3's,7's,8's,9'r,10's,11'r,13's,14'r,17'r)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-2'-yl acetate)

3D Structure for NP0208531 ((1'r,2r,2's,3's,7's,8's,9'r,10's,11'r,13's,14'r,17'r)-7'-(acetyloxy)-13'-chloro-9',10'-dihydroxy-8',17'-dimethyl-12'-methylidene-16'-oxo-15',18'-dioxaspiro[oxirane-2,4'-tetracyclo[9.6.1.0¹,¹⁴.0³,⁸]octadecan]-2'-yl acetate)