NP-MRD: Showing NP-Card for 1-[4-(1,3-dimethyl-5,6-dihydro-2h-pyridin-4-yl)but-3-en-2-yl]-9a,11a-dimethyl-7-(methylamino)-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate (NP0209140)

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Record Information

Version

2.0

Created at

2022-09-05 06:26:01 UTC

Updated at

2022-09-05 06:26:01 UTC

NP-MRD ID

NP0209140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[4-(1,3-dimethyl-5,6-dihydro-2h-pyridin-4-yl)but-3-en-2-yl]-9a,11a-dimethyl-7-(methylamino)-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate

Description

14-[4-(1,5-Dimethyl-1,2,3,6-tetrahydropyridin-4-yl)but-3-en-2-yl]-2,15-dimethyl-5-(methylamino)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-6-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 14-[4-(1,5-Dimethyl-1,2,3,6-tetrahydropyridin-4-yl)but-3-en-2-yl]-2,15-dimethyl-5-(methylamino)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-6-yl acetate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161519142D          

 37 41  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004161519142D          

 37 41  0  0  0  0            999 V2000
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    7.4373   -2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545   -1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1264   -2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6327   -3.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219   -4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -4.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6455   -4.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5173   -5.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001   -5.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892   -6.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -5.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5046   -4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973    0.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049    1.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  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  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 15 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  6 32  1  0  0  0  0
 11 32  1  0  0  0  0
  8 33  1  0  0  0  0
  3 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1CCC2(C)C(CC=C3C4CCC(C(C)C=CC5=C(C)CN(C)CC5)C4(C)CCC23)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H52N2O2/c1-21(8-9-24-16-19-35(7)20-22(24)2)26-12-13-27-25-10-11-29-31(37-23(3)36)30(34-6)15-18-33(29,5)28(25)14-17-32(26,27)4/h8-10,21,26-31,34H,11-20H2,1-7H3

> <INCHI_KEY>
ZMXFMMGMCXCUSR-UHFFFAOYSA-N

> <FORMULA>
C33H52N2O2

> <MOLECULAR_WEIGHT>
508.791

> <EXACT_MASS>
508.402878922

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
60.551192069705024

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[4-(1,5-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)but-3-en-2-yl]-2,15-dimethyl-5-(methylamino)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-6-yl acetate

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.313065789333335

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.788627057757202

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
155.5031

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[4-(1,3-dimethyl-5,6-dihydro-2H-pyridin-4-yl)but-3-en-2-yl]-2,15-dimethyl-5-(methylamino)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.310  -2.175   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.303  -0.998   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.374  -3.259   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.883  -3.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.408  -3.579   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.303  -5.217   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.248  -6.432   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.667  -7.859   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.613  -9.075   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.138  -8.864   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.032 -10.501   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      12.507 -10.712   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      11.926 -12.138   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.562  -9.496   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.142  -8.069   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.288   1.357   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.772   1.628   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.249   3.076   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.780   0.451   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   32                                             
CONECT    7    6                                                            
CONECT    8    6    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   20                                                       
CONECT   28   15   12   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31    6   11                                                  
CONECT   33    8    3   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
14-[4-(1,5-Dimethyl-1,2,3,6-tetrahydropyridin-4-yl)but-3-en-2-yl]-2,15-dimethyl-5-(methylamino)tetracyclo[8.7.0.0,.0,]heptadec-9-en-6-yl acetic acid	Generator
14-[4-(1,5-Dimethyl-1,2,3,6-tetrahydropyridin-4-yl)but-3-en-2-yl]-2,15-dimethyl-5-(methylamino)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-6-yl acetic acid	Generator

Chemical Formula

C₃₃H₅₂N₂O₂

Average Mass

508.7910 Da

Monoisotopic Mass

508.40288 Da

IUPAC Name

14-[4-(1,5-dimethyl-1,2,3,6-tetrahydropyridin-4-yl)but-3-en-2-yl]-2,15-dimethyl-5-(methylamino)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-6-yl acetate

Traditional Name

14-[4-(1,3-dimethyl-5,6-dihydro-2H-pyridin-4-yl)but-3-en-2-yl]-2,15-dimethyl-5-(methylamino)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-6-yl acetate

CAS Registry Number

Not Available

SMILES

CNC1CCC2(C)C(CC=C3C4CCC(C(C)C=CC5=C(C)CN(C)CC5)C4(C)CCC23)C1OC(C)=O

InChI Identifier

InChI=1S/C33H52N2O2/c1-21(8-9-24-16-19-35(7)20-22(24)2)26-12-13-27-25-10-11-29-31(37-23(3)36)30(34-6)15-18-33(29,5)28(25)14-17-32(26,27)4/h8-10,21,26-31,34H,11-20H2,1-7H3

InChI Key

ZMXFMMGMCXCUSR-UHFFFAOYSA-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
Cholestane-skeleton
Steroid ester
16-oxosteroid
Oxosteroid
Delta-7-steroid
Steroid
Hydropyridine
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Azacycle
Secondary amine
Organoheterocyclic compound
Organic nitrogen compound
Organic oxide
Amine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
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	5.35	ALOGPS
logP	5.31	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	9.79	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.57 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	155.5 m³·mol⁻¹	ChemAxon
Polarizability	60.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[4-(1,3-dimethyl-5,6-dihydro-2h-pyridin-4-yl)but-3-en-2-yl]-9a,11a-dimethyl-7-(methylamino)-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate (NP0209140)

MOL for NP0209140 (1-[4-(1,3-dimethyl-5,6-dihydro-2h-pyridin-4-yl)but-3-en-2-yl]-9a,11a-dimethyl-7-(methylamino)-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

3D MOL for NP0209140 (1-[4-(1,3-dimethyl-5,6-dihydro-2h-pyridin-4-yl)but-3-en-2-yl]-9a,11a-dimethyl-7-(methylamino)-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

3D SDF for NP0209140 (1-[4-(1,3-dimethyl-5,6-dihydro-2h-pyridin-4-yl)but-3-en-2-yl]-9a,11a-dimethyl-7-(methylamino)-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

3D-SDF for NP0209140 (1-[4-(1,3-dimethyl-5,6-dihydro-2h-pyridin-4-yl)but-3-en-2-yl]-9a,11a-dimethyl-7-(methylamino)-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

PDB for NP0209140 (1-[4-(1,3-dimethyl-5,6-dihydro-2h-pyridin-4-yl)but-3-en-2-yl]-9a,11a-dimethyl-7-(methylamino)-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

3D PDB for NP0209140 (1-[4-(1,3-dimethyl-5,6-dihydro-2h-pyridin-4-yl)but-3-en-2-yl]-9a,11a-dimethyl-7-(methylamino)-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

SMILES for NP0209140 (1-[4-(1,3-dimethyl-5,6-dihydro-2h-pyridin-4-yl)but-3-en-2-yl]-9a,11a-dimethyl-7-(methylamino)-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

INCHI for NP0209140 (1-[4-(1,3-dimethyl-5,6-dihydro-2h-pyridin-4-yl)but-3-en-2-yl]-9a,11a-dimethyl-7-(methylamino)-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

Structure for NP0209140 (1-[4-(1,3-dimethyl-5,6-dihydro-2h-pyridin-4-yl)but-3-en-2-yl]-9a,11a-dimethyl-7-(methylamino)-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

3D Structure for NP0209140 (1-[4-(1,3-dimethyl-5,6-dihydro-2h-pyridin-4-yl)but-3-en-2-yl]-9a,11a-dimethyl-7-(methylamino)-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)