NP-MRD: Showing NP-Card for (2r,3s,4s)-4-[(1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol (NP0270937)

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Record Information

Version

2.0

Created at

2022-09-08 17:03:25 UTC

Updated at

2022-09-08 17:03:26 UTC

NP-MRD ID

NP0270937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4s)-4-[(1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol

Description

Squarrogenin 2 belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. (2r,3s,4s)-4-[(1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol is found in Thalictrum squarrosum. Based on a literature review very few articles have been published on Squarrogenin 2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082219032D          

 36 41  0  0  1  0            999 V2000
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    6.4619    4.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5005    3.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2930    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029    2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8329    2.8286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 35 36  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309082219032D          

 36 41  0  0  1  0            999 V2000
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    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  1  0  0  0
 18 32  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 13 35  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0270937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1O[C@H](C=C(C)C)[C@@H](O)[C@@H]1[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@]4(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O5/c1-18(2)15-20-25(34)24(26(35-6)36-20)19-9-11-29(5)22-8-7-21-27(3,17-32)23(33)10-12-30(21)16-31(22,30)14-13-28(19,29)4/h15,19-26,32-34H,7-14,16-17H2,1-6H3/t19-,20-,21+,22+,23+,24+,25-,26?,27-,28-,29+,30-,31+/m1/s1

> <INCHI_KEY>
DWKDMVIZYFYDSF-KLHXVEFVSA-N

> <FORMULA>
C31H50O5

> <MOLECULAR_WEIGHT>
502.736

> <EXACT_MASS>
502.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
59.88654295355927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S)-4-[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol

> <JCHEM_LOGP>
4.189786214333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.54232927982396

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.649570508296602

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854546901890274

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
140.50199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S)-4-[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       9.068   8.849   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.339   7.333   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.788   6.809   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.062   7.674   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.278   6.728   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.757   7.156   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.868   6.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.347   6.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.499   4.594   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.755   5.280   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.619   4.005   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.816  -0.682   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    3   13                                                  
CONECT   13   12   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   35                                             
CONECT   17   16                                                            
CONECT   18   16   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   24   26                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
CONECT   26   22   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   21   31   32                                             
CONECT   31   30   32                                                       
CONECT   32   31   18   30   33                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   13   16   36                                             
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀O₅

Average Mass

502.7360 Da

Monoisotopic Mass

502.36582 Da

IUPAC Name

(2R,3S,4S)-4-[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol

Traditional Name

(2R,3S,4S)-4-[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol

CAS Registry Number

Not Available

SMILES

COC1O[C@H](C=C(C)C)[C@@H](O)[C@@H]1[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)[C@]4(C)CO

InChI Identifier

InChI=1S/C31H50O5/c1-18(2)15-20-25(34)24(26(35-6)36-20)19-9-11-29(5)22-8-7-21-27(3,17-32)23(33)10-12-30(21)16-31(22,30)14-13-28(19,29)4/h15,19-26,32-34H,7-14,16-17H2,1-6H3/t19-,20-,21+,22+,23+,24+,25-,26?,27-,28-,29+,30-,31+/m1/s1

InChI Key

DWKDMVIZYFYDSF-KLHXVEFVSA-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
Thalictrum squarrosum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Cycloartanol-skeleton
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
22-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Monosaccharide
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	4.19	ChemAxon
pKa (Strongest Acidic)	13.65	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	79.15 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	140.5 m³·mol⁻¹	ChemAxon
Polarizability	59.89 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

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

101826488

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4s)-4-[(1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol (NP0270937)

MOL for NP0270937 ((2r,3s,4s)-4-[(1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol)

3D MOL for NP0270937 ((2r,3s,4s)-4-[(1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol)

3D SDF for NP0270937 ((2r,3s,4s)-4-[(1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol)

3D-SDF for NP0270937 ((2r,3s,4s)-4-[(1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol)

PDB for NP0270937 ((2r,3s,4s)-4-[(1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol)

3D PDB for NP0270937 ((2r,3s,4s)-4-[(1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol)

SMILES for NP0270937 ((2r,3s,4s)-4-[(1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol)

INCHI for NP0270937 ((2r,3s,4s)-4-[(1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol)

Structure for NP0270937 ((2r,3s,4s)-4-[(1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol)

3D Structure for NP0270937 ((2r,3s,4s)-4-[(1s,3r,6s,7s,8r,11s,12s,15r,16r)-6-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-5-methoxy-2-(2-methylprop-1-en-1-yl)oxolan-3-ol)