NP-MRD: Showing NP-Card for (1s,3as,3bs,5ar,7r,9as,11ar)-7-methoxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,4s)-4,5,5,6-tetramethylhept-6-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthrene (NP0267802)

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Record Information

Version

2.0

Created at

2022-09-08 12:41:40 UTC

Updated at

2022-09-08 12:41:41 UTC

NP-MRD ID

NP0267802

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3as,3bs,5ar,7r,9as,11ar)-7-methoxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,4s)-4,5,5,6-tetramethylhept-6-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthrene

Description

(2S,5R,7R,10S,11S,14S,15R)-5-methoxy-2,6,6,11,15-pentamethyl-14-[(2R,4S)-4,5,5,6-tetramethylhept-6-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-ene belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (2S,5R,7R,10S,11S,14S,15R)-5-methoxy-2,6,6,11,15-pentamethyl-14-[(2R,4S)-4,5,5,6-tetramethylhept-6-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-ene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082214412D          

 35 38  0  0  1  0            999 V2000
   -0.9025   -4.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -3.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082   -4.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -2.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309082214412D          

 35 38  0  0  1  0            999 V2000
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    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0458   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 12 34  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0267802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3C2=CC[C@]2(C)[C@@H](CC[C@@]32C)[C@H](C)C[C@H](C)C(C)(C)C(C)=C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H58O/c1-22(2)30(5,6)24(4)21-23(3)25-15-19-34(11)27-13-14-28-31(7,8)29(35-12)17-18-32(28,9)26(27)16-20-33(25,34)10/h16,23-25,27-29H,1,13-15,17-21H2,2-12H3/t23-,24+,25+,27-,28+,29-,32-,33-,34+/m1/s1

> <INCHI_KEY>
MUSSAWVTYPNJCN-ALHIPXFTSA-N

> <FORMULA>
C34H58O

> <MOLECULAR_WEIGHT>
482.837

> <EXACT_MASS>
482.448766488

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
60.65506743121058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,7R,10S,11S,14S,15R)-5-methoxy-2,6,6,11,15-pentamethyl-14-[(2R,4S)-4,5,5,6-tetramethylhept-6-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-ene

> <JCHEM_LOGP>
9.325475832333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.126415556826106

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
152.06229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,7R,10S,11S,14S,15R)-5-methoxy-2,6,6,11,15-pentamethyl-14-[(2R,4S)-4,5,5,6-tetramethylhept-6-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-ene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.740  -6.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.320  -5.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.575  -8.183   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.997  -5.132   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.892  -8.295   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.159  -1.754   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.323  -0.719   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.185  -1.391   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.886  -1.622   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   34                                             
CONECT   16   15                                                            
CONECT   17   15   18   31                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   29                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   20   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   17   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   12   15   35                                             
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₈O

Average Mass

482.8370 Da

Monoisotopic Mass

482.44877 Da

IUPAC Name

(2S,5R,7R,10S,11S,14S,15R)-5-methoxy-2,6,6,11,15-pentamethyl-14-[(2R,4S)-4,5,5,6-tetramethylhept-6-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-ene

Traditional Name

(2S,5R,7R,10S,11S,14S,15R)-5-methoxy-2,6,6,11,15-pentamethyl-14-[(2R,4S)-4,5,5,6-tetramethylhept-6-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-ene

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3C2=CC[C@]2(C)[C@@H](CC[C@@]32C)[C@H](C)C[C@H](C)C(C)(C)C(C)=C)C1(C)C

InChI Identifier

InChI=1S/C34H58O/c1-22(2)30(5,6)24(4)21-23(3)25-15-19-34(11)27-13-14-28-31(7,8)29(35-12)17-18-32(28,9)26(27)16-20-33(25,34)10/h16,23-25,27-29H,1,13-15,17-21H2,2-12H3/t23-,24+,25+,27-,28+,29-,32-,33-,34+/m1/s1

InChI Key

MUSSAWVTYPNJCN-ALHIPXFTSA-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 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
Ergostane-skeleton
Cholane-skeleton
14-alpha-methylsteroid
Steroid
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	9.33	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	152.06 m³·mol⁻¹	ChemAxon
Polarizability	60.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

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

162843865

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3as,3bs,5ar,7r,9as,11ar)-7-methoxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,4s)-4,5,5,6-tetramethylhept-6-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthrene (NP0267802)

MOL for NP0267802 ((1s,3as,3bs,5ar,7r,9as,11ar)-7-methoxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,4s)-4,5,5,6-tetramethylhept-6-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthrene)

3D MOL for NP0267802 ((1s,3as,3bs,5ar,7r,9as,11ar)-7-methoxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,4s)-4,5,5,6-tetramethylhept-6-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthrene)

3D SDF for NP0267802 ((1s,3as,3bs,5ar,7r,9as,11ar)-7-methoxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,4s)-4,5,5,6-tetramethylhept-6-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthrene)

3D-SDF for NP0267802 ((1s,3as,3bs,5ar,7r,9as,11ar)-7-methoxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,4s)-4,5,5,6-tetramethylhept-6-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthrene)

PDB for NP0267802 ((1s,3as,3bs,5ar,7r,9as,11ar)-7-methoxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,4s)-4,5,5,6-tetramethylhept-6-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthrene)

3D PDB for NP0267802 ((1s,3as,3bs,5ar,7r,9as,11ar)-7-methoxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,4s)-4,5,5,6-tetramethylhept-6-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthrene)

SMILES for NP0267802 ((1s,3as,3bs,5ar,7r,9as,11ar)-7-methoxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,4s)-4,5,5,6-tetramethylhept-6-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthrene)

INCHI for NP0267802 ((1s,3as,3bs,5ar,7r,9as,11ar)-7-methoxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,4s)-4,5,5,6-tetramethylhept-6-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthrene)

Structure for NP0267802 ((1s,3as,3bs,5ar,7r,9as,11ar)-7-methoxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,4s)-4,5,5,6-tetramethylhept-6-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthrene)

3D Structure for NP0267802 ((1s,3as,3bs,5ar,7r,9as,11ar)-7-methoxy-3a,6,6,9a,11a-pentamethyl-1-[(2r,4s)-4,5,5,6-tetramethylhept-6-en-2-yl]-1h,2h,3h,3bh,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthrene)