NP-MRD: Showing NP-Card for 3-[(3z,5ar,7as,11as,11br)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1h-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2h-furan-3-yl)propyl acetate (NP0175375)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 12:49:04 UTC

Updated at

2022-09-03 12:49:04 UTC

NP-MRD ID

NP0175375

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(3z,5ar,7as,11as,11br)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1h-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2h-furan-3-yl)propyl acetate

Description

Luffalactone belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 3-[(3z,5ar,7as,11as,11br)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1h-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2h-furan-3-yl)propyl acetate is found in Luffariella variabilis. 3-[(3z,5ar,7as,11as,11br)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1h-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2h-furan-3-yl)propyl acetate was first documented in 2009 (PMID: 19764803). Based on a literature review very few articles have been published on Luffalactone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309032214492D          

 33 36  0  0  1  0            999 V2000
   -2.0882   -0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -0.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    0.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049    1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892    1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062    0.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6309    0.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1990    1.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665   -1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -0.3130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6700   -1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -0.3581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0759   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -0.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    3.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    3.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    3.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    2.5466    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 12 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
 11 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
M  END


  Mrv1652309032214492D          

 33 36  0  0  1  0            999 V2000
   -2.0882   -0.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8137   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -0.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    0.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1334    1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079    0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049    1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892    1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4839    1.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062    0.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6309    0.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1990    1.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484    1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7665   -1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -0.3130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6700   -1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453   -1.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -0.3581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0759   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -0.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -0.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559    2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    3.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    3.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7783    3.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    2.5466    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 12 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
 11 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
  5 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C\C=C1\CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)OC1=O)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O6/c1-17(28)32-20(19-15-23(29)31-16-19)9-7-18-8-10-22-26(4)13-6-12-25(2,3)21(26)11-14-27(22,5)33-24(18)30/h7,15,20-22H,6,8-14,16H2,1-5H3/b18-7-/t20?,21-,22+,26-,27+/m0/s1

> <INCHI_KEY>
BSARVZIOEONVEM-OEOQLVHRSA-N

> <FORMULA>
C27H38O6

> <MOLECULAR_WEIGHT>
458.595

> <EXACT_MASS>
458.266838944

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.51212554892753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3Z,5aR,7aS,11aS,11bR)-5a,8,8,11a-tetramethyl-4-oxo-tetradecahydronaphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2,5-dihydrofuran-3-yl)propyl acetate

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
5.088582546999998

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.554799712251453

> <JCHEM_PKA_STRONGEST_BASIC>
-6.421881791223095

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
124.80289999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3Z,5aR,7aS,11aS,11bR)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1H-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2H-furan-3-yl)propyl 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      -3.898  -0.804   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.252  -0.070   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.564  -0.876   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.294   1.469   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.982   2.275   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.628   1.542   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.316   2.348   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.038   1.615   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.287   2.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.770   2.103   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.372   0.686   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.911   0.728   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.105   2.040   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.644   2.082   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.184   2.124   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.990   0.812   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.257  -0.542   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.718  -1.029   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.031  -2.065   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.717  -0.584   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.984  -1.938   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.445  -1.981   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.638  -0.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.008  -2.074   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.122  -0.939   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.035   0.077   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.452  -0.525   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.024   3.815   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.295   4.686   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.859   6.163   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.798   7.383   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.319   6.205   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.804   4.754   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   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   23                                                  
CONECT   12   11   13   14   20                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   12   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   11   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25    8   27                                                  
CONECT   27   26                                                            
CONECT   28    5   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   28                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₆

Average Mass

458.5950 Da

Monoisotopic Mass

458.26684 Da

IUPAC Name

3-[(3Z,5aR,7aS,11aS,11bR)-5a,8,8,11a-tetramethyl-4-oxo-tetradecahydronaphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2,5-dihydrofuran-3-yl)propyl acetate

Traditional Name

3-[(3Z,5aR,7aS,11aS,11bR)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1H-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2H-furan-3-yl)propyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C\C=C1\CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)OC1=O)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C27H38O6/c1-17(28)32-20(19-15-23(29)31-16-19)9-7-18-8-10-22-26(4)13-6-12-25(2,3)21(26)11-14-27(22,5)33-24(18)30/h7,15,20-22H,6,8-14,16H2,1-5H3/b18-7-/t20?,21-,22+,26-,27+/m0/s1

InChI Key

BSARVZIOEONVEM-OEOQLVHRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Luffariella variabilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Caprolactone
Oxepane
2-furanone
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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	4.66	ALOGPS
logP	5.09	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	5.55	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.8 m³·mol⁻¹	ChemAxon
Polarizability	50.51 Å³	ChemAxon
Number of Rings	4	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

10267651

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21634787

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Basabe P, Bodero O, Marcos IS, Diez D, Blanco A, de Roman M, Urones JG: Yamaguchi-type lactonization as a key step in the synthesis of marine metabolites: (+)-luffalactone. J Org Chem. 2009 Oct 16;74(20):7750-4. doi: 10.1021/jo9013996. [PubMed:19764803 ]
LOTUS database [Link]

Showing NP-Card for 3-[(3z,5ar,7as,11as,11br)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1h-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2h-furan-3-yl)propyl acetate (NP0175375)

MOL for NP0175375 (3-[(3z,5ar,7as,11as,11br)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1h-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2h-furan-3-yl)propyl acetate)

3D MOL for NP0175375 (3-[(3z,5ar,7as,11as,11br)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1h-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2h-furan-3-yl)propyl acetate)

3D SDF for NP0175375 (3-[(3z,5ar,7as,11as,11br)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1h-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2h-furan-3-yl)propyl acetate)

3D-SDF for NP0175375 (3-[(3z,5ar,7as,11as,11br)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1h-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2h-furan-3-yl)propyl acetate)

PDB for NP0175375 (3-[(3z,5ar,7as,11as,11br)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1h-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2h-furan-3-yl)propyl acetate)

3D PDB for NP0175375 (3-[(3z,5ar,7as,11as,11br)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1h-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2h-furan-3-yl)propyl acetate)

SMILES for NP0175375 (3-[(3z,5ar,7as,11as,11br)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1h-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2h-furan-3-yl)propyl acetate)

INCHI for NP0175375 (3-[(3z,5ar,7as,11as,11br)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1h-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2h-furan-3-yl)propyl acetate)

Structure for NP0175375 (3-[(3z,5ar,7as,11as,11br)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1h-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2h-furan-3-yl)propyl acetate)

3D Structure for NP0175375 (3-[(3z,5ar,7as,11as,11br)-5a,8,8,11a-tetramethyl-4-oxo-octahydro-1h-naphtho[2,1-b]oxepin-3-ylidene]-1-(5-oxo-2h-furan-3-yl)propyl acetate)