NP-MRD: Showing NP-Card for (1s,2s,4ar,9ar)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1r,4r,5s,6s,9r)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-hexahydro-2h-benzo[7]annulen-7-one (NP0279098)

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Record Information

Version

2.0

Created at

2022-09-09 04:21:59 UTC

Updated at

2022-09-09 04:22:00 UTC

NP-MRD ID

NP0279098

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4ar,9ar)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1r,4r,5s,6s,9r)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-hexahydro-2h-benzo[7]annulen-7-one

Description

Sodwanone M belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms. (1s,2s,4ar,9ar)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1r,4r,5s,6s,9r)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-hexahydro-2h-benzo[7]annulen-7-one was first documented in 1997 (PMID: 9249974). Based on a literature review very few articles have been published on sodwanone M.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092206222D          

 35 39  0  0  1  0            999 V2000
    5.2076   -1.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6043   -2.3721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7898   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865   -3.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -3.4974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8848   -4.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453   -4.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174   -4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438   -3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1332    0.7251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9548    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
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  7 10  1  0  0  0  0
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  5 14  1  0  0  0  0
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  2 16  1  0  0  0  0
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 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
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 30 31  1  1  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309092206222D          

 35 39  0  0  1  0            999 V2000
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    4.4069   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8281    0.1194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4117   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    0.1622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8101    0.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154    0.8988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9588    1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    0.7251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9548    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079    1.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375    0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 26  1  1  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  1  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279098

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@]23O[C@H](CC[C@H]2[C@@]1(C)CC[C@]1(O)[C@@H](C)CC[C@@H]2CC(C)(C)C(=O)CC[C@@]12C)C(C)(C)O3

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O4/c1-20-13-16-31-23(11-12-25(34-31)27(5,6)35-31)28(20,7)17-18-30(33)21(2)9-10-22-19-26(3,4)24(32)14-15-29(22,30)8/h20-23,25,33H,9-19H2,1-8H3/t20-,21+,22-,23+,25-,28+,29-,30+,31-/m1/s1

> <INCHI_KEY>
MMMVHLKWCYLJIF-YKFYTHMOSA-N

> <FORMULA>
C31H52O4

> <MOLECULAR_WEIGHT>
488.753

> <EXACT_MASS>
488.386560154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
57.866480783938755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4aR,9aR)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1R,4R,5S,6S,9R)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl]ethyl}-decahydro-1H-benzo[7]annulen-7-one

> <JCHEM_LOGP>
7.18992447533333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.647980332482238

> <JCHEM_PKA_STRONGEST_BASIC>
0.3655188868613224

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
139.7244

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4aR,9aR)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1R,4R,5S,6S,9R)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl]ethyl}-hexahydro-2H-benzo[7]annulen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       9.721  -3.378   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.595  -4.428   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.941  -5.928   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.815  -6.979   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.342  -6.528   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.385  -7.735   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.845  -7.739   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.191  -9.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.459  -8.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.882  -6.537   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.381  -6.884   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.221  -5.035   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.606  -4.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.996  -5.028   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.762  -3.506   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.122  -3.978   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.112  -2.815   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.521  -2.490   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.432  -1.401   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.830   0.086   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.226  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.279   0.223   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.502  -1.201   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.907  -1.128   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.148   0.303   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.379   0.935   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.509   1.678   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.523   2.905   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.074   2.762   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.715   1.354   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.249   1.213   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.188   2.714   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.787   1.878   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.851   3.100   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.257   1.709   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    5   15   16                                             
CONECT   15   14                                                            
CONECT   16   14    2   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   30                                             
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22   28   32                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   20   31                                                  
CONECT   31   30                                                            
CONECT   32   27   33                                                       
CONECT   33   32   25   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

Not Available

Chemical Formula

C₃₁H₅₂O₄

Average Mass

488.7530 Da

Monoisotopic Mass

488.38656 Da

IUPAC Name

(1S,2S,4aR,9aR)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1R,4R,5S,6S,9R)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl]ethyl}-decahydro-1H-benzo[7]annulen-7-one

Traditional Name

(1S,2S,4aR,9aR)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1R,4R,5S,6S,9R)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl]ethyl}-hexahydro-2H-benzo[7]annulen-7-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@]23O[C@H](CC[C@H]2[C@@]1(C)CC[C@]1(O)[C@@H](C)CC[C@@H]2CC(C)(C)C(=O)CC[C@@]12C)C(C)(C)O3

InChI Identifier

InChI=1S/C31H52O4/c1-20-13-16-31-23(11-12-25(34-31)27(5,6)35-31)28(20,7)17-18-30(33)21(2)9-10-22-19-26(3,4)24(32)14-15-29(22,30)8/h20-23,25,33H,9-19H2,1-8H3/t20-,21+,22-,23+,25-,28+,29-,30+,31-/m1/s1

InChI Key

MMMVHLKWCYLJIF-YKFYTHMOSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Ketal
Oxepane
Oxane
Meta-dioxolane
Cyclic alcohol
Tertiary alcohol
Ketone
Cyclic ketone
Acetal
Oxacycle
Hydrocarbon derivative
Organic oxide
Carbonyl group
Alcohol
Organooxygen compound
Organic oxygen compound
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	7.19	ChemAxon
pKa (Strongest Acidic)	19.65	ChemAxon
pKa (Strongest Basic)	0.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	139.72 m³·mol⁻¹	ChemAxon
Polarizability	57.87 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

C00050309

Chemspider ID

23339405

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44566666

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rudi A, Aknin M, Gaydou EM, Kashman Y: Sodwanones K, L, and M; new triterpenes from the marine sponge Axinella weltneri. J Nat Prod. 1997 Jul;60(7):700-3. doi: 10.1021/np960727u. [PubMed:9249974 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,4ar,9ar)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1r,4r,5s,6s,9r)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-hexahydro-2h-benzo[7]annulen-7-one (NP0279098)

MOL for NP0279098 ((1s,2s,4ar,9ar)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1r,4r,5s,6s,9r)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-hexahydro-2h-benzo[7]annulen-7-one)

3D MOL for NP0279098 ((1s,2s,4ar,9ar)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1r,4r,5s,6s,9r)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-hexahydro-2h-benzo[7]annulen-7-one)

3D SDF for NP0279098 ((1s,2s,4ar,9ar)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1r,4r,5s,6s,9r)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-hexahydro-2h-benzo[7]annulen-7-one)

3D-SDF for NP0279098 ((1s,2s,4ar,9ar)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1r,4r,5s,6s,9r)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-hexahydro-2h-benzo[7]annulen-7-one)

PDB for NP0279098 ((1s,2s,4ar,9ar)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1r,4r,5s,6s,9r)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-hexahydro-2h-benzo[7]annulen-7-one)

3D PDB for NP0279098 ((1s,2s,4ar,9ar)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1r,4r,5s,6s,9r)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-hexahydro-2h-benzo[7]annulen-7-one)

SMILES for NP0279098 ((1s,2s,4ar,9ar)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1r,4r,5s,6s,9r)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-hexahydro-2h-benzo[7]annulen-7-one)

INCHI for NP0279098 ((1s,2s,4ar,9ar)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1r,4r,5s,6s,9r)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-hexahydro-2h-benzo[7]annulen-7-one)

Structure for NP0279098 ((1s,2s,4ar,9ar)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1r,4r,5s,6s,9r)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-hexahydro-2h-benzo[7]annulen-7-one)

3D Structure for NP0279098 ((1s,2s,4ar,9ar)-1-hydroxy-2,6,6,9a-tetramethyl-1-{2-[(1r,4r,5s,6s,9r)-4,5,10,10-tetramethyl-11,12-dioxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl]ethyl}-hexahydro-2h-benzo[7]annulen-7-one)