NP-MRD: Showing NP-Card for (5R,9R,10R,13S,14S,17S,20S,22R*,23S*,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one (NP0332633)

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Record Information

Version

2.0

Created at

2024-03-14 02:51:12 UTC

Updated at

2024-11-01 00:37:56 UTC

NP-MRD ID

NP0332633

Natural Product DOI

https://doi.org/10.57994/1893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5R,9R,10R,13S,14S,17S,20S,22R*,23S*,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one

Description

(1R,2R,7R,11S,14S,15S)-14-[(1R)-1-[(2R,3S,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (1R,2R,7R,11S,14S,15S)-14-[(1R)-1-[(2R,3S,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-5-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042206552D          

 34 38  0  0  1  0            999 V2000
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M  END

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M  END


  Mrv1652309042206552D          

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    0.1503   -4.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3703   -3.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -2.4457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0514   -1.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7155   -1.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  6  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  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21  8  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  6  0  0  0
 26  2  1  1  0  0  0
 26 27  1  0  0  0  0
 27 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
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0332633

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1OC(C)(C)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O4/c1-17(24-23(32)25(33)27(4,5)34-24)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25,32-33H,10-16H2,1-8H3/t17-,18+,19+,21+,23-,24-,25+,28-,29+,30-/m1/s1

> <INCHI_KEY>
QVEUBDDZMCFHNJ-IVTPKZRXSA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.11177035997335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,7R,11S,14S,15S)-14-[(1R)-1-[(2R,3S,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one

> <JCHEM_LOGP>
5.263269328999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.19311774902803

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.758859286252171

> <JCHEM_PKA_STRONGEST_BASIC>
-3.617696529461334

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
135.4725

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7R,11S,14S,15S)-14-[(1R)-1-[(2R,3S,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one

> <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       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.159  -1.754   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.323  -0.719   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.185  -1.391   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.190  -6.763   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.804  -6.091   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.281  -7.539   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.691  -5.722   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.015  -4.565   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.096  -3.498   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.530  -4.294   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.202  -2.908   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   24                                             
CONECT    7    6                                                            
CONECT    8    6    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   11   20   21                                             
CONECT   20   19                                                            
CONECT   21   19    8   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    3    6   25                                             
CONECT   25   24                                                            
CONECT   26    2   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₄

Average Mass

472.7100 Da

Monoisotopic Mass

472.35526 Da

IUPAC Name

(1R,2R,7R,11S,14S,15S)-14-[(1R)-1-[(2R,3S,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one

Traditional Name

(1R,2R,7R,11S,14S,15S)-14-[(1R)-1-[(2R,3S,4S)-3,4-dihydroxy-5,5-dimethyloxolan-2-yl]ethyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-one

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1OC(C)(C)[C@@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C

InChI Identifier

InChI=1S/C30H48O4/c1-17(24-23(32)25(33)27(4,5)34-24)18-11-15-30(8)20-9-10-21-26(2,3)22(31)13-14-28(21,6)19(20)12-16-29(18,30)7/h9,17-19,21,23-25,32-33H,10-16H2,1-8H3/t17-,18+,19+,21+,23-,24-,25+,28-,29+,30-/m1/s1

InChI Key

QVEUBDDZMCFHNJ-IVTPKZRXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum
HMQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCL3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-03-14	View Spectrum

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
delphinensis		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
Cholesterol-skeleton
Cholestane-skeleton
24-hydroxysteroid
23-hydroxysteroid
3-oxo-delta-7-steroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
3-oxo-5-alpha-steroid
Steroid
Delta-7-steroid
C-glycosyl compound
Glycosyl compound
Tetrahydrofuran
Cyclic ketone
Secondary alcohol
Ketone
1,2-diol
Ether
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
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	5.26	ChemAxon
pKa (Strongest Acidic)	12.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	135.47 m³·mol⁻¹	ChemAxon
Polarizability	56.11 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	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

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

154497120

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (5R,9R,10R,13S,14S,17S,20S,22R*,23S*,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one (NP0332633)

MOL for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R*,23S*,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

3D MOL for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R*,23S*,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

3D SDF for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R*,23S*,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

3D-SDF for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R*,23S*,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

PDB for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R*,23S*,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

3D PDB for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R*,23S*,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

SMILES for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R*,23S*,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

INCHI for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R*,23S*,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

Structure for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R*,23S*,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

3D Structure for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R*,23S*,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

Showing NP-Card for (5R,9R,10R,13S,14S,17S,20S,22R,23S,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one (NP0332633)

MOL for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R,23S,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

3D MOL for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R,23S,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

3D SDF for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R,23S,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

3D-SDF for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R,23S,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

PDB for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R,23S,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

3D PDB for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R,23S,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

SMILES for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R,23S,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

INCHI for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R,23S,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

Structure for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R,23S,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)

3D Structure for NP0332633 ((5R,9R,10R,13S,14S,17S,20S,22R,23S,24S*)-22,25-epoxy-23,24-dihydroxytirucall-7-en-3-one)