NP-MRD: Showing NP-Card for (1s,3r,3ar,5as,7r,8s,9s,9as,11ar)-3,7,9-trihydroxy-1-[(1s)-1-hydroxyethyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl 3-methylbutanoate (NP0309224)

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Record Information

Version

1.0

Created at

2022-09-11 03:40:36 UTC

Updated at

2022-09-11 03:40:36 UTC

NP-MRD ID

NP0309224

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,3ar,5as,7r,8s,9s,9as,11ar)-3,7,9-trihydroxy-1-[(1s)-1-hydroxyethyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl 3-methylbutanoate

Description

Xylariacin B 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. (1s,3r,3ar,5as,7r,8s,9s,9as,11ar)-3,7,9-trihydroxy-1-[(1s)-1-hydroxyethyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl 3-methylbutanoate is found in Annona squamosa. It was first documented in 2021 (PMID: 36122136). Based on a literature review a significant number of articles have been published on Xylariacin B (PMID: 36122131) (PMID: 36122153) (PMID: 36122119) (PMID: 36122116).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112205402D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309112205402D          

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   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  6  0  0  0
 14 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
 28 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309224

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)O[C@H]1[C@H](O)C(C)(C)[C@@H]2CCC3=C(CC[C@]4(C)[C@H](C[C@@H](O)[C@@]34C)[C@H](C)O)[C@@]2(C)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O6/c1-15(2)13-22(32)35-23-24(33)26(4,5)20-10-9-18-17(28(20,7)25(23)34)11-12-27(6)19(16(3)30)14-21(31)29(18,27)8/h15-16,19-21,23-25,30-31,33-34H,9-14H2,1-8H3/t16-,19+,20-,21+,23-,24-,25+,27+,28+,29+/m0/s1

> <INCHI_KEY>
NAWICOZJQOPHPP-WVMLSCPJSA-N

> <FORMULA>
C29H48O6

> <MOLECULAR_WEIGHT>
492.697

> <EXACT_MASS>
492.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.08614531777455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,7S,11R,12R,14S,15R)-3,5,12-trihydroxy-14-[(1S)-1-hydroxyethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl 3-methylbutanoate

> <JCHEM_LOGP>
3.021758820333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.926930766677927

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.289031759290541

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6909378553300662

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
134.8755

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,7S,11R,12R,14S,15R)-3,5,12-trihydroxy-14-[(1S)-1-hydroxyethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      13.939   7.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.437   4.926   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      10.961   3.478   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.921   5.197   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.889   5.740   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.929  -0.051   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.791   0.621   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.230  -0.006   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.032   6.519   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14   35                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18    8   22                                                  
CONECT   22   21                                                            
CONECT   23   14   24   25   32                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   23   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   13                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₆

Average Mass

492.6970 Da

Monoisotopic Mass

492.34509 Da

IUPAC Name

(2S,3S,4S,5R,7S,11R,12R,14S,15R)-3,5,12-trihydroxy-14-[(1S)-1-hydroxyethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl 3-methylbutanoate

Traditional Name

(2S,3S,4S,5R,7S,11R,12R,14S,15R)-3,5,12-trihydroxy-14-[(1S)-1-hydroxyethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl 3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)O[C@H]1[C@H](O)C(C)(C)[C@@H]2CCC3=C(CC[C@]4(C)[C@H](C[C@@H](O)[C@@]34C)[C@H](C)O)[C@@]2(C)[C@@H]1O

InChI Identifier

InChI=1S/C29H48O6/c1-15(2)13-22(32)35-23-24(33)26(4,5)20-10-9-18-17(28(20,7)25(23)34)11-12-27(6)19(16(3)30)14-21(31)29(18,27)8/h15-16,19-21,23-25,30-31,33-34H,9-14H2,1-8H3/t16-,19+,20-,21+,23-,24-,25+,27+,28+,29+/m0/s1

InChI Key

NAWICOZJQOPHPP-WVMLSCPJSA-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
Annona squamosa	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
20-hydroxysteroid
3-hydroxysteroid
14-alpha-methylsteroid
1-hydroxysteroid
3-beta-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Fatty acid ester
Cyclitol or derivatives
Fatty acyl
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
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	3.02	ChemAxon
pKa (Strongest Acidic)	13.29	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.88 m³·mol⁻¹	ChemAxon
Polarizability	57.09 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

Not Available

Chemspider ID

78440955

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52939226

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Magri M: Writing a Quality Management Plan. 2021. [PubMed:36122136 ]
Visioli F, Poli A: Prevention and Treatment of Atherosclerosis: The Use of Nutraceuticals and Functional Foods. 2022. [PubMed:36122131 ]
Orrantia-Borunda E, Anchondo-Nunez P, Acuna-Aguilar LE, Gomez-Valles FO, Ramirez-Valdespino CA: Subtypes of Breast Cancer. 2022 Aug 6. [PubMed:36122153 ]
Boren J, Taskinen MR: Metabolism of Triglyceride-Rich Lipoproteins. 2022. [PubMed:36122119 ]
Herrema H, Nieuwdorp M, Groen AK: Microbiome and Cardiovascular Disease. 2022. [PubMed:36122116 ]
LOTUS database [Link]

Showing NP-Card for (1s,3r,3ar,5as,7r,8s,9s,9as,11ar)-3,7,9-trihydroxy-1-[(1s)-1-hydroxyethyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl 3-methylbutanoate (NP0309224)

MOL for NP0309224 ((1s,3r,3ar,5as,7r,8s,9s,9as,11ar)-3,7,9-trihydroxy-1-[(1s)-1-hydroxyethyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl 3-methylbutanoate)

3D MOL for NP0309224 ((1s,3r,3ar,5as,7r,8s,9s,9as,11ar)-3,7,9-trihydroxy-1-[(1s)-1-hydroxyethyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl 3-methylbutanoate)

3D SDF for NP0309224 ((1s,3r,3ar,5as,7r,8s,9s,9as,11ar)-3,7,9-trihydroxy-1-[(1s)-1-hydroxyethyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl 3-methylbutanoate)

3D-SDF for NP0309224 ((1s,3r,3ar,5as,7r,8s,9s,9as,11ar)-3,7,9-trihydroxy-1-[(1s)-1-hydroxyethyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl 3-methylbutanoate)

PDB for NP0309224 ((1s,3r,3ar,5as,7r,8s,9s,9as,11ar)-3,7,9-trihydroxy-1-[(1s)-1-hydroxyethyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl 3-methylbutanoate)

3D PDB for NP0309224 ((1s,3r,3ar,5as,7r,8s,9s,9as,11ar)-3,7,9-trihydroxy-1-[(1s)-1-hydroxyethyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl 3-methylbutanoate)

SMILES for NP0309224 ((1s,3r,3ar,5as,7r,8s,9s,9as,11ar)-3,7,9-trihydroxy-1-[(1s)-1-hydroxyethyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl 3-methylbutanoate)

INCHI for NP0309224 ((1s,3r,3ar,5as,7r,8s,9s,9as,11ar)-3,7,9-trihydroxy-1-[(1s)-1-hydroxyethyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl 3-methylbutanoate)

Structure for NP0309224 ((1s,3r,3ar,5as,7r,8s,9s,9as,11ar)-3,7,9-trihydroxy-1-[(1s)-1-hydroxyethyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl 3-methylbutanoate)

3D Structure for NP0309224 ((1s,3r,3ar,5as,7r,8s,9s,9as,11ar)-3,7,9-trihydroxy-1-[(1s)-1-hydroxyethyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-8-yl 3-methylbutanoate)