NP-MRD: Showing NP-Card for (9ar,11as)-9a,11a-dimethyl-1-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthrene-7-sulfonic acid (NP0282089)

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Record Information

Version

2.0

Created at

2022-09-09 08:47:31 UTC

Updated at

2022-09-09 08:47:32 UTC

NP-MRD ID

NP0282089

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9ar,11as)-9a,11a-dimethyl-1-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthrene-7-sulfonic acid

Description

(2R,15S)-2,15-dimethyl-14-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]Nonan-4-yl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-5-sulfonic acid belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. (9ar,11as)-9a,11a-dimethyl-1-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthrene-7-sulfonic acid is found in Datura inoxia. Based on a literature review very few articles have been published on (2R,15S)-2,15-dimethyl-14-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]Nonan-4-yl}-3-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-ene-5-sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092210472D          

 36 41  0  0  1  0            999 V2000
    0.0122   -4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 36  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092210472D          

 36 41  0  0  1  0            999 V2000
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    1.7664   -2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0493   -3.3302    0.0000 O   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  2  0  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 15 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
 11 33  1  0  0  0  0
 14 33  1  0  0  0  0
 33 34  1  1  0  0  0
 10 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282089

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CCC3C(CC=C4CC(CC(=O)[C@]34C)S(O)(=O)=O)C1CCC2C1COC2(C)CC1OC(=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O8S/c1-25-9-8-20-16(5-4-14-10-15(36(31,32)33)11-22(28)27(14,20)3)18(25)6-7-19(25)17-13-34-26(2)12-21(17)35-24(30)23(26)29/h4,15-21H,5-13H2,1-3H3,(H,31,32,33)/t15?,16?,17?,18?,19?,20?,21?,25-,26?,27-/m0/s1

> <INCHI_KEY>
NBURNTZGPJGRCR-YKXXZVKYSA-N

> <FORMULA>
C27H36O8S

> <MOLECULAR_WEIGHT>
520.64

> <EXACT_MASS>
520.213089293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.73528623143227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,15S)-2,15-dimethyl-14-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5-sulfonic acid

> <JCHEM_LOGP>
3.546012508666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.335478366355428

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8047272280727578

> <JCHEM_PKA_STRONGEST_BASIC>
-4.224122040242078

> <JCHEM_POLAR_SURFACE_AREA>
124.04

> <JCHEM_REFRACTIVITY>
130.11729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,15S)-2,15-dimethyl-14-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       0.023  -7.893   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.551  -7.701   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.485  -6.952   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.544  -7.201   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.136  -8.686   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.797  -9.448   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.989 -10.976   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.312  -9.040   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.367 -10.256   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0      16.362  -3.071   0.000  0.00  0.00           S+0
HETATM   22  O   UNK     0      17.878  -2.800   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      16.633  -4.587   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      16.091  -1.555   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.297  -5.455   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.959  -6.216   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   36                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8                                                            
CONECT   10    4   11   35                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   33                                                  
CONECT   15   14   16   30                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   18   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   15   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   11   14   34                                             
CONECT   34   33                                                            
CONECT   35   10   36                                                       
CONECT   36   35    2                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Value	Source
(2R,15S)-2,15-Dimethyl-14-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0,.0,]heptadec-7-ene-5-sulfonate	Generator
(2R,15S)-2,15-Dimethyl-14-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0,.0,]heptadec-7-ene-5-sulphonate	Generator
(2R,15S)-2,15-Dimethyl-14-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0,.0,]heptadec-7-ene-5-sulphonic acid	Generator

Chemical Formula

C₂₇H₃₆O₈S

Average Mass

520.6400 Da

Monoisotopic Mass

520.21309 Da

IUPAC Name

(2R,15S)-2,15-dimethyl-14-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5-sulfonic acid

Traditional Name

(2R,15S)-2,15-dimethyl-14-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5-sulfonic acid

CAS Registry Number

Not Available

SMILES

C[C@]12CCC3C(CC=C4CC(CC(=O)[C@]34C)S(O)(=O)=O)C1CCC2C1COC2(C)CC1OC(=O)C2=O

InChI Identifier

InChI=1S/C27H36O8S/c1-25-9-8-20-16(5-4-14-10-15(36(31,32)33)11-22(28)27(14,20)3)18(25)6-7-19(25)17-13-34-26(2)12-21(17)35-24(30)23(26)29/h4,15-21H,5-13H2,1-3H3,(H,31,32,33)/t15?,16?,17?,18?,19?,20?,21?,25-,26?,27-/m0/s1

InChI Key

NBURNTZGPJGRCR-YKXXZVKYSA-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
Datura inoxia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Androstane-skeleton
1-oxosteroid
Oxosteroid
Delta-5-steroid
Delta valerolactone
Delta_valerolactone
Oxane
Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organosulfur compound
Aldehyde
Organooxygen compound
Carbonyl group
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	3.55	ChemAxon
pKa (Strongest Acidic)	-0.8	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	124.04 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	130.12 m³·mol⁻¹	ChemAxon
Polarizability	54.74 Å³	ChemAxon
Number of Rings	6	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

4475391

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5316312

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9ar,11as)-9a,11a-dimethyl-1-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthrene-7-sulfonic acid (NP0282089)

MOL for NP0282089 ((9ar,11as)-9a,11a-dimethyl-1-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthrene-7-sulfonic acid)

3D MOL for NP0282089 ((9ar,11as)-9a,11a-dimethyl-1-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthrene-7-sulfonic acid)

3D SDF for NP0282089 ((9ar,11as)-9a,11a-dimethyl-1-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthrene-7-sulfonic acid)

3D-SDF for NP0282089 ((9ar,11as)-9a,11a-dimethyl-1-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthrene-7-sulfonic acid)

PDB for NP0282089 ((9ar,11as)-9a,11a-dimethyl-1-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthrene-7-sulfonic acid)

3D PDB for NP0282089 ((9ar,11as)-9a,11a-dimethyl-1-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthrene-7-sulfonic acid)

SMILES for NP0282089 ((9ar,11as)-9a,11a-dimethyl-1-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthrene-7-sulfonic acid)

INCHI for NP0282089 ((9ar,11as)-9a,11a-dimethyl-1-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthrene-7-sulfonic acid)

Structure for NP0282089 ((9ar,11as)-9a,11a-dimethyl-1-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthrene-7-sulfonic acid)

3D Structure for NP0282089 ((9ar,11as)-9a,11a-dimethyl-1-{1-methyl-7,8-dioxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl}-9-oxo-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthrene-7-sulfonic acid)