NP-MRD: Showing NP-Card for [(1s,4r,5as,5br,7as,11as,11br,13r,13as)-13-(acetyloxy)-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-phenanthro[2,1-e]isoindol-2-yl]acetic acid (NP0185165)

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Record Information

Version

2.0

Created at

2022-09-04 00:29:43 UTC

Updated at

2022-09-04 00:29:43 UTC

NP-MRD ID

NP0185165

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,4r,5as,5br,7as,11as,11br,13r,13as)-13-(acetyloxy)-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-phenanthro[2,1-e]isoindol-2-yl]acetic acid

Description

CHEMBL1789822 belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. Based on a literature review very few articles have been published on CHEMBL1789822.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202292D          

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M  END

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M  END


  Mrv1652309042202292D          

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    3.5908   -0.3458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9924   -1.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706   -2.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441   -1.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9410   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5611    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2109    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  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
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 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
 22 24  2  0  0  0  0
 20 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 17 38  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0185165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1N(CC(O)=O)C(=O)C2=C1[C@@]1(C)[C@@H](C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]1C[C@H]2OC)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H47NO7/c1-17(33)39-22-15-20-29(4)12-9-11-28(2,3)19(29)10-13-30(20,5)21-14-18(37-7)24-25(31(21,22)6)27(38-8)32(26(24)36)16-23(34)35/h18-22,27H,9-16H2,1-8H3,(H,34,35)/t18-,19+,20-,21+,22-,27+,29+,30-,31-/m1/s1

> <INCHI_KEY>
QLJSXEAEXPZDDV-YDBMMNQKSA-N

> <FORMULA>
C31H47NO7

> <MOLECULAR_WEIGHT>
545.717

> <EXACT_MASS>
545.335252857

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.7263463439035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2S,4R,8S,10S,11R,13R,14S,19S)-11-(acetyloxy)-4,8-dimethoxy-1,10,14,18,18-pentamethyl-6-oxo-7-azapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5(9)-en-7-yl]acetic acid

> <JCHEM_LOGP>
3.727192992

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.500632468099852

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.690222861958203

> <JCHEM_PKA_STRONGEST_BASIC>
0.2384520750386262

> <JCHEM_POLAR_SURFACE_AREA>
102.37

> <JCHEM_REFRACTIVITY>
144.8722

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,4R,8S,10S,11R,13R,14S,19S)-11-(acetyloxy)-4,8-dimethoxy-1,10,14,18,18-pentamethyl-6-oxo-7-azapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5(9)-en-7-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      10.831  -3.056   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.703  -2.008   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.046  -0.507   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.033   0.653   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.823   1.975   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.324   1.632   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.484   2.645   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      11.462   0.098   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      12.784  -0.692   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.129   0.057   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.451  -0.733   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.152   1.597   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.073   3.320   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.864   4.642   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.403   4.618   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.534   3.343   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.743   2.022   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.493   0.676   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.243  -0.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.703  -0.645   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.452  -1.991   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.662  -3.313   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.412  -4.658   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.122  -3.289   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.163  -0.622   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.413   0.723   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.874   0.747   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.623  -0.599   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.083  -0.575   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.543  -0.552   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.206   0.793   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.584   2.115   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.855   2.664   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.875   3.628   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.124   2.092   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.914   3.414   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.454   3.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.204   2.045   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.994   3.367   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   18                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   38                                                  
CONECT   18   17    4   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   38                                                  
CONECT   27   26   28   29   35                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   27   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   17   26   39                                             
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₇NO₇

Average Mass

545.7170 Da

Monoisotopic Mass

545.33525 Da

IUPAC Name

2-[(1R,2S,4R,8S,10S,11R,13R,14S,19S)-11-(acetyloxy)-4,8-dimethoxy-1,10,14,18,18-pentamethyl-6-oxo-7-azapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5(9)-en-7-yl]acetic acid

Traditional Name

[(1R,2S,4R,8S,10S,11R,13R,14S,19S)-11-(acetyloxy)-4,8-dimethoxy-1,10,14,18,18-pentamethyl-6-oxo-7-azapentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-5(9)-en-7-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H]1N(CC(O)=O)C(=O)C2=C1[C@@]1(C)[C@@H](C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)[C@@H]1C[C@H]2OC)OC(C)=O

InChI Identifier

InChI=1S/C31H47NO7/c1-17(33)39-22-15-20-29(4)12-9-11-28(2,3)19(29)10-13-30(20,5)21-14-18(37-7)24-25(31(21,22)6)27(38-8)32(26(24)36)16-23(34)35/h18-22,27H,9-16H2,1-8H3,(H,34,35)/t18-,19+,20-,21+,22-,27+,29+,30-,31-/m1/s1

InChI Key

QLJSXEAEXPZDDV-YDBMMNQKSA-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 scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Scalarane sesterterpenoids

Alternative Parents

Substituents

Scalarane sesterterpenoid
17-oxosteroid
Oxosteroid
16-azasteroid
Azasteroid
Steroid
Alpha-amino acid or derivatives
Isoindolone
Isoindole or derivatives
Dicarboxylic acid or derivatives
Tertiary carboxylic acid amide
Pyrroline
Carboxamide group
Carboxylic acid ester
Lactam
Azacycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen 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	3.73	ChemAxon
pKa (Strongest Acidic)	3.69	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	102.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.87 m³·mol⁻¹	ChemAxon
Polarizability	60.73 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	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

26342861

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52951512

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,4r,5as,5br,7as,11as,11br,13r,13as)-13-(acetyloxy)-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-phenanthro[2,1-e]isoindol-2-yl]acetic acid (NP0185165)

MOL for NP0185165 ([(1s,4r,5as,5br,7as,11as,11br,13r,13as)-13-(acetyloxy)-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-phenanthro[2,1-e]isoindol-2-yl]acetic acid)

3D MOL for NP0185165 ([(1s,4r,5as,5br,7as,11as,11br,13r,13as)-13-(acetyloxy)-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-phenanthro[2,1-e]isoindol-2-yl]acetic acid)

3D SDF for NP0185165 ([(1s,4r,5as,5br,7as,11as,11br,13r,13as)-13-(acetyloxy)-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-phenanthro[2,1-e]isoindol-2-yl]acetic acid)

3D-SDF for NP0185165 ([(1s,4r,5as,5br,7as,11as,11br,13r,13as)-13-(acetyloxy)-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-phenanthro[2,1-e]isoindol-2-yl]acetic acid)

PDB for NP0185165 ([(1s,4r,5as,5br,7as,11as,11br,13r,13as)-13-(acetyloxy)-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-phenanthro[2,1-e]isoindol-2-yl]acetic acid)

3D PDB for NP0185165 ([(1s,4r,5as,5br,7as,11as,11br,13r,13as)-13-(acetyloxy)-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-phenanthro[2,1-e]isoindol-2-yl]acetic acid)

SMILES for NP0185165 ([(1s,4r,5as,5br,7as,11as,11br,13r,13as)-13-(acetyloxy)-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-phenanthro[2,1-e]isoindol-2-yl]acetic acid)

INCHI for NP0185165 ([(1s,4r,5as,5br,7as,11as,11br,13r,13as)-13-(acetyloxy)-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-phenanthro[2,1-e]isoindol-2-yl]acetic acid)

Structure for NP0185165 ([(1s,4r,5as,5br,7as,11as,11br,13r,13as)-13-(acetyloxy)-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-phenanthro[2,1-e]isoindol-2-yl]acetic acid)

3D Structure for NP0185165 ([(1s,4r,5as,5br,7as,11as,11br,13r,13as)-13-(acetyloxy)-1,4-dimethoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-phenanthro[2,1-e]isoindol-2-yl]acetic acid)