NP-MRD: Showing NP-Card for (3r,5ar,6r,7s,9ar)-6-{2-[(1r,3ar,7r,8ar)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-3-yl acetate (NP0165143)

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Record Information

Version

2.0

Created at

2022-09-03 00:10:49 UTC

Updated at

2022-09-03 00:10:49 UTC

NP-MRD ID

NP0165143

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,5ar,6r,7s,9ar)-6-{2-[(1r,3ar,7r,8ar)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-3-yl acetate

Description

(3R,5aR,6R,7S,9aR)-6-{2-[(1R,3aR,7R,8aR)-1,7-dihydroxy-1,4,4,6-tetramethyl-1,2,3,3a,4,7,8,8a-octahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (3r,5ar,6r,7s,9ar)-6-{2-[(1r,3ar,7r,8ar)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-3-yl acetate is found in Callyspongia siphonella. Based on a literature review very few articles have been published on (3R,5aR,6R,7S,9aR)-6-{2-[(1R,3aR,7R,8aR)-1,7-dihydroxy-1,4,4,6-tetramethyl-1,2,3,3a,4,7,8,8a-octahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032202102D          

 38 41  0  0  1  0            999 V2000
    5.4107    5.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309032202102D          

 38 41  0  0  1  0            999 V2000
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    1.8662    5.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6826    6.5655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1214    5.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    7.2105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8956    7.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0798    8.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    7.4564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0195    8.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386    7.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    6.6884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3524    6.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    4.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    4.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778    4.0348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4634    3.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    4.3656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4271    5.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2117    5.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966    4.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    4.1106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8190    3.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486    3.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    5.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    6.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    6.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    7.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5363    6.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1696    7.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 26 32  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0165143

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@](C)(O)[C@@H]2CCC2=C(C)[C@H](O)C[C@@H]3[C@@H](CC[C@@]3(C)O)C2(C)C)OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O6/c1-19-21(28(3,4)22-12-16-31(8,35)23(22)18-24(19)34)10-11-25-30(7)15-13-26(37-20(2)33)29(5,6)38-27(30)14-17-32(25,9)36/h22-27,34-36H,10-18H2,1-9H3/t22-,23-,24-,25-,26-,27-,30-,31-,32+/m1/s1

> <INCHI_KEY>
MPNGGQCAXCMSRG-XUVSENLGSA-N

> <FORMULA>
C32H54O6

> <MOLECULAR_WEIGHT>
534.778

> <EXACT_MASS>
534.392039459

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
62.2145301707603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5aR,6R,7S,9aR)-6-{2-[(1R,3aR,7R,8aR)-1,7-dihydroxy-1,4,4,6-tetramethyl-1,2,3,3a,4,7,8,8a-octahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-3-yl acetate

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.060606168666668

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.715275474543745

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.227472899307202

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8972588669829813

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
149.46740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5aR,6R,7S,9aR)-6-{2-[(1R,3aR,7R,8aR)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3H-1-benzoxepin-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      10.100   9.396   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.896  10.357   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.126  11.879   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.462   9.794   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.258  10.754   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.871  10.086   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.483  10.754   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.141  12.256   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.093  11.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.101  13.460   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.538  14.893   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.016  15.123   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.055  13.919   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.036  15.073   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.259  13.116   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.618  12.485   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.658  11.281   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.865  11.511   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.825  10.307   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.157   8.919   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.383   8.919   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.825   7.532   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.865   6.328   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.327   7.189   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.531   8.149   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.531   9.689   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.995  10.165   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.900   8.919   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.995   7.673   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.129   6.631   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.691   6.164   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.327  10.649   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.313  11.831   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.950  12.143   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.641  13.460   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.601  12.256   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.783  13.242   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.094  11.879   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   36                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   16                                             
CONECT    9    8                                                            
CONECT   10    8   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13    8   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26   19   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   10   36                                                       
CONECT   36   35    5   37   38                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
(3R,5AR,6R,7S,9ar)-6-{2-[(1R,3ar,7R,8ar)-1,7-dihydroxy-1,4,4,6-tetramethyl-1,2,3,3a,4,7,8,8a-octahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-decahydro-1-benzoxepin-3-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₄O₆

Average Mass

534.7780 Da

Monoisotopic Mass

534.39204 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@](C)(O)[C@@H]2CCC2=C(C)[C@H](O)C[C@@H]3[C@@H](CC[C@@]3(C)O)C2(C)C)OC1(C)C

InChI Identifier

InChI=1S/C32H54O6/c1-19-21(28(3,4)22-12-16-31(8,35)23(22)18-24(19)34)10-11-25-30(7)15-13-26(37-20(2)33)29(5,6)38-27(30)14-17-32(25,9)36/h22-27,34-36H,10-18H2,1-9H3/t22-,23-,24-,25-,26-,27-,30-,31-,32+/m1/s1

InChI Key

MPNGGQCAXCMSRG-XUVSENLGSA-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
Callyspongia siphonella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oxepane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
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

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

162890477

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,5ar,6r,7s,9ar)-6-{2-[(1r,3ar,7r,8ar)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-3-yl acetate (NP0165143)

MOL for NP0165143 ((3r,5ar,6r,7s,9ar)-6-{2-[(1r,3ar,7r,8ar)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-3-yl acetate)

3D MOL for NP0165143 ((3r,5ar,6r,7s,9ar)-6-{2-[(1r,3ar,7r,8ar)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-3-yl acetate)

3D SDF for NP0165143 ((3r,5ar,6r,7s,9ar)-6-{2-[(1r,3ar,7r,8ar)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-3-yl acetate)

3D-SDF for NP0165143 ((3r,5ar,6r,7s,9ar)-6-{2-[(1r,3ar,7r,8ar)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-3-yl acetate)

PDB for NP0165143 ((3r,5ar,6r,7s,9ar)-6-{2-[(1r,3ar,7r,8ar)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-3-yl acetate)

3D PDB for NP0165143 ((3r,5ar,6r,7s,9ar)-6-{2-[(1r,3ar,7r,8ar)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-3-yl acetate)

SMILES for NP0165143 ((3r,5ar,6r,7s,9ar)-6-{2-[(1r,3ar,7r,8ar)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-3-yl acetate)

INCHI for NP0165143 ((3r,5ar,6r,7s,9ar)-6-{2-[(1r,3ar,7r,8ar)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-3-yl acetate)

Structure for NP0165143 ((3r,5ar,6r,7s,9ar)-6-{2-[(1r,3ar,7r,8ar)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-3-yl acetate)

3D Structure for NP0165143 ((3r,5ar,6r,7s,9ar)-6-{2-[(1r,3ar,7r,8ar)-1,7-dihydroxy-1,4,4,6-tetramethyl-2,3,3a,7,8,8a-hexahydroazulen-5-yl]ethyl}-7-hydroxy-2,2,5a,7-tetramethyl-hexahydro-3h-1-benzoxepin-3-yl acetate)