NP-MRD: Showing NP-Card for (1r,3s)-3-[(3as,3br,5as,9ar,9br,10r)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate (NP0322076)

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Record Information

Version

2.0

Created at

2022-09-12 00:38:46 UTC

Updated at

2022-09-12 00:38:46 UTC

NP-MRD ID

NP0322076

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s)-3-[(3as,3br,5as,9ar,9br,10r)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate

Description

Alisol B monoacetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3s)-3-[(3as,3br,5as,9ar,9br,10r)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate is found in Alisma plantago-aquatica. (1r,3s)-3-[(3as,3br,5as,9ar,9br,10r)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate was first documented in 1997 (PMID: 9178931). Based on a literature review a small amount of articles have been published on Alisol B monoacetate (PMID: 10549876) (PMID: 9881646).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122202382D          

 37 41  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309122202382D          

 37 41  0  0  1  0            999 V2000
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    4.1858   -3.0277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   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
    1.9702   -4.1909    0.0000 C   0  0  0  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
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.6649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7071    0.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6618    0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 32  1  0  0  0  0
 33  5  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](C[C@@H](OC(C)=O)[C@@H]1OC1(C)C)C1=C2C[C@@H](O)[C@@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m0/s1

> <INCHI_KEY>
NLOAQXKIIGTTRE-MUEHXDNDSA-N

> <FORMULA>
C32H50O5

> <MOLECULAR_WEIGHT>
514.747

> <EXACT_MASS>
514.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
59.222499541429876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1R,2R,7S,10R,11S,17R)-17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-14-en-14-yl]butyl acetate

> <JCHEM_LOGP>
5.348921994666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.937443439935873

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3393025498405756

> <JCHEM_POLAR_SURFACE_AREA>
76.13

> <JCHEM_REFRACTIVITY>
144.6654

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1R,2R,7S,10R,11S,17R)-17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-14-en-14-yl]butyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.686  -1.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.160  -1.662   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.580  -0.236   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.215  -2.878   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.690  -2.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.767  -2.755   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.312  -7.735   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.678  -7.823   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.109  -1.241   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.320   0.284   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.107  -0.296   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.235   0.752   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.477  -0.998   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   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   32                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   27                                                  
CONECT   15   14   16   17   24                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   15   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   14   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   10   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31    9                                                       
CONECT   33    5   34   35                                                  
CONECT   34   33   35                                                       
CONECT   35   34   33   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Value	Source
Alisol b monoacetic acid	Generator

Chemical Formula

C₃₂H₅₀O₅

Average Mass

514.7470 Da

Monoisotopic Mass

514.36582 Da

IUPAC Name

(1R,3S)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1R,2R,7S,10R,11S,17R)-17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-14-en-14-yl]butyl acetate

Traditional Name

(1R,3S)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(1R,2R,7S,10R,11S,17R)-17-hydroxy-2,6,6,10,11-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-14-en-14-yl]butyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H](C[C@@H](OC(C)=O)[C@@H]1OC1(C)C)C1=C2C[C@@H](O)[C@@H]3[C@]4(C)CCC(=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]2(C)CC1

InChI Identifier

InChI=1S/C32H50O5/c1-18(16-23(36-19(2)33)27-29(5,6)37-27)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(35)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27-,30+,31+,32+/m0/s1

InChI Key

NLOAQXKIIGTTRE-MUEHXDNDSA-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
Alisma plantago-aquatica	LOTUS Database	35616633

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
Steroid ester
14-alpha-methylsteroid
3-oxo-5-beta-steroid
11-hydroxysteroid
11-alpha-hydroxysteroid
Oxosteroid
Hydroxysteroid
3-oxosteroid
Steroid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	5.35	ChemAxon
pKa (Strongest Acidic)	19.94	ChemAxon
pKa (Strongest Basic)	-0.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.13 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.67 m³·mol⁻¹	ChemAxon
Polarizability	59.22 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

21174634

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139066237

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim NY, Kang TH, Pae HO, Choi BM, Chung HT, Myung SW, Song YS, Sohn DH, Kim YC: In vitro inducible nitric oxide synthesis inhibitors from Alismatis Rhizoma. Biol Pharm Bull. 1999 Oct;22(10):1147-9. doi: 10.1248/bpb.22.1147. [PubMed:10549876 ]
Matsuda H, Tomohiro N, Yoshikawa M, Kubo M: Studies on Alismatis Rhizoma. II. Anti-complementary activities of methanol extract and terpene components from Alismatis Rhizoma (dried rhizome of Alisma orientale). Biol Pharm Bull. 1998 Dec;21(12):1317-21. doi: 10.1248/bpb.21.1317. [PubMed:9881646 ]
Kubo M, Matsuda H, Tomohiro N, Yoshikawa M: Studies on Alismatis rhizoma. I. Anti-allergic effects of methanol extract and six terpene components from Alismatis rhizoma (dried rhizome of Alisma orientale). Biol Pharm Bull. 1997 May;20(5):511-6. doi: 10.1248/bpb.20.511. [PubMed:9178931 ]
LOTUS database [Link]

Showing NP-Card for (1r,3s)-3-[(3as,3br,5as,9ar,9br,10r)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate (NP0322076)

MOL for NP0322076 ((1r,3s)-3-[(3as,3br,5as,9ar,9br,10r)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

3D MOL for NP0322076 ((1r,3s)-3-[(3as,3br,5as,9ar,9br,10r)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

3D SDF for NP0322076 ((1r,3s)-3-[(3as,3br,5as,9ar,9br,10r)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

3D-SDF for NP0322076 ((1r,3s)-3-[(3as,3br,5as,9ar,9br,10r)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

PDB for NP0322076 ((1r,3s)-3-[(3as,3br,5as,9ar,9br,10r)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

3D PDB for NP0322076 ((1r,3s)-3-[(3as,3br,5as,9ar,9br,10r)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

SMILES for NP0322076 ((1r,3s)-3-[(3as,3br,5as,9ar,9br,10r)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

INCHI for NP0322076 ((1r,3s)-3-[(3as,3br,5as,9ar,9br,10r)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

Structure for NP0322076 ((1r,3s)-3-[(3as,3br,5as,9ar,9br,10r)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

3D Structure for NP0322076 ((1r,3s)-3-[(3as,3br,5as,9ar,9br,10r)-10-hydroxy-3a,3b,6,6,9a-pentamethyl-7-oxo-2h,3h,4h,5h,5ah,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)