NP-MRD: Showing NP-Card for (1r,1's,2s,3r,4s,6's,7'r,9's)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-3-ylmethyl acetate (NP0221522)

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Record Information

Version

2.0

Created at

2022-09-05 23:07:26 UTC

Updated at

2022-09-05 23:07:26 UTC

NP-MRD ID

NP0221522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,1's,2s,3r,4s,6's,7'r,9's)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-3-ylmethyl acetate

Description

Coetsin B belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1r,1's,2s,3r,4s,6's,7'r,9's)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-3-ylmethyl acetate is found in Isodon eriocalyx. Based on a literature review very few articles have been published on coetsin B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062201072D          

 33 36  0  0  1  0            999 V2000
   -1.5934    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -1.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -0.6618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2321   -0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    0.5868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5250    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9953    1.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -0.1972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0329   -0.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0256    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    0.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1653    0.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -0.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2729   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -2.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151   -2.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -2.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -3.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -1.0161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7582   -1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -2.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -1.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -1.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -1.9617    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11  5  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 20 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END


  Mrv1652309062201072D          

 33 36  0  0  1  0            999 V2000
   -1.5934    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6942   -1.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433   -0.6618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2321   -0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    0.5868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5250    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.6824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9953    1.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -0.1972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0329   -0.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0256    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    0.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1653    0.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5942    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -0.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -0.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2729   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508   -1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261   -2.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151   -2.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -2.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -3.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -1.0161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7582   -1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474   -2.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -1.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6211   -1.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639   -1.9617    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11  5  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 20 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  2  0  0  0  0
 12 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0221522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@]1(C)[C@H](CC[C@]2(COC(=O)[C@@]34C[C@@H](C[C@@H](O)[C@@H]23)C(=C)C4=O)[C@@H]1C=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O9/c1-12-15-7-16(28)19-23(11-32-21(30)24(19,8-15)20(12)29)6-5-18(33-14(3)27)22(4,17(23)9-25)10-31-13(2)26/h9,15-19,28H,1,5-8,10-11H2,2-4H3/t15-,16-,17-,18+,19+,22+,23+,24+/m1/s1

> <INCHI_KEY>
BAQMGVVHZMKNPB-AULQEXAJSA-N

> <FORMULA>
C24H30O9

> <MOLECULAR_WEIGHT>
462.495

> <EXACT_MASS>
462.188982546

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
46.4949632942901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,1'S,2S,3R,4S,6'S,7'R,9'S)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0^{1,6}]dodecane]-3-yl]methyl acetate

> <JCHEM_LOGP>
0.33892060233333354

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.984905943789837

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.07931411452677

> <JCHEM_PKA_STRONGEST_BASIC>
-2.863710559919724

> <JCHEM_POLAR_SURFACE_AREA>
133.27

> <JCHEM_REFRACTIVITY>
112.14489999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,1'S,2S,3R,4S,6'S,7'R,9'S)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0^{1,6}]dodecane]-3-ylmethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.974   0.065   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.443  -0.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.636  -1.508   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.296  -2.899   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.014  -1.235   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.433  -0.036   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.363   1.095   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.980   1.992   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.417   1.274   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.725   2.087   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.424  -0.368   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.795  -1.138   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.781   0.401   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.108   1.183   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.448   0.425   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.775   1.207   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.116   0.449   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.442   1.230   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.129  -1.091   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.462  -1.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.976  -0.834   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.001  -2.557   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.022  -3.746   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.561  -5.188   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.080  -5.442   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.582  -6.377   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.135  -1.897   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.149  -3.437   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.822  -4.218   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.839  -2.690   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.527  -3.518   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.159  -2.804   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.119  -3.662   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11   32                                             
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    5   12                                                  
CONECT   12   11   13   27   30                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   22   27                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20   12   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   12   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    5   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀O₉

Average Mass

462.4950 Da

Monoisotopic Mass

462.18898 Da

IUPAC Name

[(1R,1'S,2S,3R,4S,6'S,7'R,9'S)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0^{1,6}]dodecane]-3-yl]methyl acetate

Traditional Name

(1R,1'S,2S,3R,4S,6'S,7'R,9'S)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0^{1,6}]dodecane]-3-ylmethyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@]1(C)[C@H](CC[C@]2(COC(=O)[C@@]34C[C@@H](C[C@@H](O)[C@@H]23)C(=C)C4=O)[C@@H]1C=O)OC(C)=O

InChI Identifier

InChI=1S/C24H30O9/c1-12-15-7-16(28)19-23(11-32-21(30)24(19,8-15)20(12)29)6-5-18(33-14(3)27)22(4,17(23)9-25)10-31-13(2)26/h9,15-19,28H,1,5-8,10-11H2,2-4H3/t15-,16-,17-,18+,19+,22+,23+,24+/m1/s1

InChI Key

BAQMGVVHZMKNPB-AULQEXAJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isodon eriocalyx	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Kaurane diterpenoid
Tricarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Aldehyde
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

delta-lactone (CHEBI:70383 )

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	0.34	ChemAxon
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	133.27 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	112.14 m³·mol⁻¹	ChemAxon
Polarizability	46.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

35518398

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70698245

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,1's,2s,3r,4s,6's,7'r,9's)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-3-ylmethyl acetate (NP0221522)

MOL for NP0221522 ((1r,1's,2s,3r,4s,6's,7'r,9's)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-3-ylmethyl acetate)

3D MOL for NP0221522 ((1r,1's,2s,3r,4s,6's,7'r,9's)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-3-ylmethyl acetate)

3D SDF for NP0221522 ((1r,1's,2s,3r,4s,6's,7'r,9's)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-3-ylmethyl acetate)

3D-SDF for NP0221522 ((1r,1's,2s,3r,4s,6's,7'r,9's)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-3-ylmethyl acetate)

PDB for NP0221522 ((1r,1's,2s,3r,4s,6's,7'r,9's)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-3-ylmethyl acetate)

3D PDB for NP0221522 ((1r,1's,2s,3r,4s,6's,7'r,9's)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-3-ylmethyl acetate)

SMILES for NP0221522 ((1r,1's,2s,3r,4s,6's,7'r,9's)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-3-ylmethyl acetate)

INCHI for NP0221522 ((1r,1's,2s,3r,4s,6's,7'r,9's)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-3-ylmethyl acetate)

Structure for NP0221522 ((1r,1's,2s,3r,4s,6's,7'r,9's)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-3-ylmethyl acetate)

3D Structure for NP0221522 ((1r,1's,2s,3r,4s,6's,7'r,9's)-4-(acetyloxy)-2-formyl-7'-hydroxy-3-methyl-10'-methylidene-2',11'-dioxo-3'-oxaspiro[cyclohexane-1,5'-tricyclo[7.2.1.0¹,⁶]dodecan]-3-ylmethyl acetate)