NP-MRD: Showing NP-Card for methyl (3ar,3bs,5ar,7s,9as,9br,11ar)-7-(acetyloxy)-9a-formyl-3-hydroxy-2,3b,6,6,11,11a-hexamethyl-1-oxo-4h,5h,5ah,7h,8h,9h,9bh-cyclopenta[a]phenanthrene-3a-carboxylate (NP0296638)

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Record Information

Version

2.0

Created at

2022-09-10 06:20:29 UTC

Updated at

2022-09-10 06:20:29 UTC

NP-MRD ID

NP0296638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (3ar,3bs,5ar,7s,9as,9br,11ar)-7-(acetyloxy)-9a-formyl-3-hydroxy-2,3b,6,6,11,11a-hexamethyl-1-oxo-4h,5h,5ah,7h,8h,9h,9bh-cyclopenta[a]phenanthrene-3a-carboxylate

Description

Andrastin A belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. methyl (3ar,3bs,5ar,7s,9as,9br,11ar)-7-(acetyloxy)-9a-formyl-3-hydroxy-2,3b,6,6,11,11a-hexamethyl-1-oxo-4h,5h,5ah,7h,8h,9h,9bh-cyclopenta[a]phenanthrene-3a-carboxylate is found in Penicillium roqueforti. methyl (3ar,3bs,5ar,7s,9as,9br,11ar)-7-(acetyloxy)-9a-formyl-3-hydroxy-2,3b,6,6,11,11a-hexamethyl-1-oxo-4h,5h,5ah,7h,8h,9h,9bh-cyclopenta[a]phenanthrene-3a-carboxylate was first documented in 2017 (PMID: 29270163). Based on a literature review a small amount of articles have been published on andrastin A (PMID: 32328050) (PMID: 31298534) (PMID: 29853169) (PMID: 28620689).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102208202D          

 35 38  0  0  1  0            999 V2000
    1.8302   -5.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325   -4.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9102   -4.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -4.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102208202D          

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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 18 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 17 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0296638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@H](CC[C@@]12C=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13-14,18-20,32H,9-12H2,1-8H3/t18-,19-,20+,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
SNSSSENJBPCLPM-OXILWVMOSA-N

> <FORMULA>
C28H38O7

> <MOLECULAR_WEIGHT>
486.605

> <EXACT_MASS>
486.261753564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.70282848124113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2S,5S,7R,10S,11R,15R)-5-(acetyloxy)-2-formyl-12-hydroxy-6,6,10,13,15,16-hexamethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-12,16-diene-11-carboxylate

> <JCHEM_LOGP>
3.5261075599999985

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.300679286957749

> <JCHEM_PKA_STRONGEST_BASIC>
-6.472502782985214

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
130.7997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2S,5S,7R,10S,11R,15R)-5-(acetyloxy)-2-formyl-12-hydroxy-6,6,10,13,15,16-hexamethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-12,16-diene-11-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       3.416 -10.344   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.047  -8.849   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.158  -7.782   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.432  -8.646   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.145  -8.711   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.150  -6.891   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.781  -3.673   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.735  -2.213   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.283  -3.026   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.354  -5.288   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.870  -5.559   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.831  -3.839   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.194  -8.094   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12   34                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   17   19   21   31                                             
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   18   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   17    5   35                                             
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Value	Source
Methyl (3beta,5beta,8alpha,9beta,10alpha,13alpha)-3-acetoxy-15-hydroxy-4,4,8,12,16-pentamethyl-17,19-dioxoandrosta-11,15-diene-14-carboxylate	ChEBI
Methyl (3b,5b,8a,9b,10a,13a)-3-acetoxy-15-hydroxy-4,4,8,12,16-pentamethyl-17,19-dioxoandrosta-11,15-diene-14-carboxylate	Generator
Methyl (3b,5b,8a,9b,10a,13a)-3-acetoxy-15-hydroxy-4,4,8,12,16-pentamethyl-17,19-dioxoandrosta-11,15-diene-14-carboxylic acid	Generator
Methyl (3beta,5beta,8alpha,9beta,10alpha,13alpha)-3-acetoxy-15-hydroxy-4,4,8,12,16-pentamethyl-17,19-dioxoandrosta-11,15-diene-14-carboxylic acid	Generator
Methyl (3β,5β,8α,9β,10α,13α)-3-acetoxy-15-hydroxy-4,4,8,12,16-pentamethyl-17,19-dioxoandrosta-11,15-diene-14-carboxylate	Generator
Methyl (3β,5β,8α,9β,10α,13α)-3-acetoxy-15-hydroxy-4,4,8,12,16-pentamethyl-17,19-dioxoandrosta-11,15-diene-14-carboxylic acid	Generator

Chemical Formula

C₂₈H₃₈O₇

Average Mass

486.6050 Da

Monoisotopic Mass

486.26175 Da

IUPAC Name

methyl (1R,2S,5S,7R,10S,11R,15R)-5-(acetyloxy)-2-formyl-12-hydroxy-6,6,10,13,15,16-hexamethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-12,16-diene-11-carboxylate

Traditional Name

methyl (1R,2S,5S,7R,10S,11R,15R)-5-(acetyloxy)-2-formyl-12-hydroxy-6,6,10,13,15,16-hexamethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-12,16-diene-11-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@@H]1[C@]2(C)CC[C@@H]2C(C)(C)[C@H](CC[C@@]12C=O)OC(C)=O

InChI Identifier

InChI=1S/C28H38O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13-14,18-20,32H,9-12H2,1-8H3/t18-,19-,20+,25+,26+,27+,28-/m1/s1

InChI Key

SNSSSENJBPCLPM-OXILWVMOSA-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
Penicillium roqueforti	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
19-oxosteroid
15-hydroxysteroid
Hydroxysteroid
17-oxosteroid
Oxosteroid
Dicarboxylic acid or derivatives
Vinylogous acid
Methyl ester
Ketone
Carboxylic acid ester
Enol
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aldehyde
Carbonyl group
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	3.53	ChemAxon
pKa (Strongest Acidic)	6.3	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.8 m³·mol⁻¹	ChemAxon
Polarizability	51.7 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00055070

Chemspider ID

64849712

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Andrastin_A

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

142842

Good Scents ID

Not Available

References

General References

Ezekiel CN, Oyedele OA, Kraak B, Ayeni KI, Sulyok M, Houbraken J, Krska R: Fungal Diversity and Mycotoxins in Low Moisture Content Ready-To-Eat Foods in Nigeria. Front Microbiol. 2020 Apr 9;11:615. doi: 10.3389/fmicb.2020.00615. eCollection 2020. [PubMed:32328050 ]
Hammerl R, Frank O, Dietz M, Hirschmann J, Hofmann T: Tyrosine Induced Metabolome Alterations of Penicillium roqueforti and Quantitation of Secondary Key Metabolites in Blue-Mold Cheese. J Agric Food Chem. 2019 Aug 7;67(31):8500-8509. doi: 10.1021/acs.jafc.9b03237. Epub 2019 Jul 24. [PubMed:31298534 ]
Rojas-Aedo JF, Gil-Duran C, Goity A, Vaca I, Levican G, Larrondo LF, Chavez R: The developmental regulator Pcz1 affects the production of secondary metabolites in the filamentous fungus Penicillium roqueforti. Microbiol Res. 2018 Jul-Aug;212-213:67-74. doi: 10.1016/j.micres.2018.05.005. Epub 2018 May 4. [PubMed:29853169 ]
Torrent C, Gil-Duran C, Rojas-Aedo JF, Medina E, Vaca I, Castro P, Garcia-Rico RO, Cotoras M, Mendoza L, Levican G, Chavez R: Role of sfk1 Gene in the Filamentous Fungus Penicillium roqueforti. Front Microbiol. 2017 Dec 6;8:2424. doi: 10.3389/fmicb.2017.02424. eCollection 2017. [PubMed:29270163 ]
Fernandez-Bodega A, Alvarez-Alvarez R, Liras P, Martin JF: Silencing of a second dimethylallyltryptophan synthase of Penicillium roqueforti reveals a novel clavine alkaloid gene cluster. Appl Microbiol Biotechnol. 2017 Aug;101(15):6111-6121. doi: 10.1007/s00253-017-8366-6. Epub 2017 Jun 16. [PubMed:28620689 ]
LOTUS database [Link]

Showing NP-Card for methyl (3ar,3bs,5ar,7s,9as,9br,11ar)-7-(acetyloxy)-9a-formyl-3-hydroxy-2,3b,6,6,11,11a-hexamethyl-1-oxo-4h,5h,5ah,7h,8h,9h,9bh-cyclopenta[a]phenanthrene-3a-carboxylate (NP0296638)

MOL for NP0296638 (methyl (3ar,3bs,5ar,7s,9as,9br,11ar)-7-(acetyloxy)-9a-formyl-3-hydroxy-2,3b,6,6,11,11a-hexamethyl-1-oxo-4h,5h,5ah,7h,8h,9h,9bh-cyclopenta[a]phenanthrene-3a-carboxylate)

3D MOL for NP0296638 (methyl (3ar,3bs,5ar,7s,9as,9br,11ar)-7-(acetyloxy)-9a-formyl-3-hydroxy-2,3b,6,6,11,11a-hexamethyl-1-oxo-4h,5h,5ah,7h,8h,9h,9bh-cyclopenta[a]phenanthrene-3a-carboxylate)

3D SDF for NP0296638 (methyl (3ar,3bs,5ar,7s,9as,9br,11ar)-7-(acetyloxy)-9a-formyl-3-hydroxy-2,3b,6,6,11,11a-hexamethyl-1-oxo-4h,5h,5ah,7h,8h,9h,9bh-cyclopenta[a]phenanthrene-3a-carboxylate)

3D-SDF for NP0296638 (methyl (3ar,3bs,5ar,7s,9as,9br,11ar)-7-(acetyloxy)-9a-formyl-3-hydroxy-2,3b,6,6,11,11a-hexamethyl-1-oxo-4h,5h,5ah,7h,8h,9h,9bh-cyclopenta[a]phenanthrene-3a-carboxylate)

PDB for NP0296638 (methyl (3ar,3bs,5ar,7s,9as,9br,11ar)-7-(acetyloxy)-9a-formyl-3-hydroxy-2,3b,6,6,11,11a-hexamethyl-1-oxo-4h,5h,5ah,7h,8h,9h,9bh-cyclopenta[a]phenanthrene-3a-carboxylate)

3D PDB for NP0296638 (methyl (3ar,3bs,5ar,7s,9as,9br,11ar)-7-(acetyloxy)-9a-formyl-3-hydroxy-2,3b,6,6,11,11a-hexamethyl-1-oxo-4h,5h,5ah,7h,8h,9h,9bh-cyclopenta[a]phenanthrene-3a-carboxylate)

SMILES for NP0296638 (methyl (3ar,3bs,5ar,7s,9as,9br,11ar)-7-(acetyloxy)-9a-formyl-3-hydroxy-2,3b,6,6,11,11a-hexamethyl-1-oxo-4h,5h,5ah,7h,8h,9h,9bh-cyclopenta[a]phenanthrene-3a-carboxylate)

INCHI for NP0296638 (methyl (3ar,3bs,5ar,7s,9as,9br,11ar)-7-(acetyloxy)-9a-formyl-3-hydroxy-2,3b,6,6,11,11a-hexamethyl-1-oxo-4h,5h,5ah,7h,8h,9h,9bh-cyclopenta[a]phenanthrene-3a-carboxylate)

Structure for NP0296638 (methyl (3ar,3bs,5ar,7s,9as,9br,11ar)-7-(acetyloxy)-9a-formyl-3-hydroxy-2,3b,6,6,11,11a-hexamethyl-1-oxo-4h,5h,5ah,7h,8h,9h,9bh-cyclopenta[a]phenanthrene-3a-carboxylate)

3D Structure for NP0296638 (methyl (3ar,3bs,5ar,7s,9as,9br,11ar)-7-(acetyloxy)-9a-formyl-3-hydroxy-2,3b,6,6,11,11a-hexamethyl-1-oxo-4h,5h,5ah,7h,8h,9h,9bh-cyclopenta[a]phenanthrene-3a-carboxylate)