NP-MRD: Showing NP-Card for (1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol (NP0244985)

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Record Information

Version

1.0

Created at

2022-09-07 05:54:26 UTC

Updated at

2022-09-07 05:54:26 UTC

NP-MRD ID

NP0244985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

Description

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-ol belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol is found in Euphorbia esula. It was first documented in 2022 (PMID: 36088123). Based on a literature review a significant number of articles have been published on (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-ol (PMID: 36088122) (PMID: 36088121) (PMID: 36088120) (PMID: 36088119).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207542D          

 33 37  0  0  1  0            999 V2000
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    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072207542D          

 33 37  0  0  1  0            999 V2000
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    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
    5.8929    5.0351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0757    5.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    5.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    6.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165    5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  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
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  1  0  0  0
 11 24  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  6 27  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  1  1  0  0  0
  2 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](O)C(=C)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O2/c1-19(2)26(33)21(4)17-20(3)22-11-13-29(8)24-10-9-23-27(5,6)25(32)12-14-30(23)18-31(24,30)16-15-28(22,29)7/h19-20,22-26,32-33H,4,9-18H2,1-3,5-8H3/t20-,22-,23+,24+,25+,26-,28-,29+,30-,31+/m1/s1

> <INCHI_KEY>
CROIFUIXDDBNGA-ZLNMYLPYSA-N

> <FORMULA>
C31H52O2

> <MOLECULAR_WEIGHT>
456.755

> <EXACT_MASS>
456.396730914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.23283524118921

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

> <JCHEM_LOGP>
6.739757809000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489408976606935

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.582464417707257

> <JCHEM_PKA_STRONGEST_BASIC>
-0.688649126926676

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
136.9478

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      13.106   7.762   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.580   7.972   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.000   9.399   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.475   9.609   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.945  10.615   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.365  12.041   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.471  10.404   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   27                                             
CONECT   10    9                                                            
CONECT   11    9   12   24                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   14   23   24                                             
CONECT   23   22   24                                                       
CONECT   24   23   11   22   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    6    9   28                                             
CONECT   28   27                                                            
CONECT   29    2   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O₂

Average Mass

456.7550 Da

Monoisotopic Mass

456.39673 Da

IUPAC Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

Traditional Name

(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](O)C(=C)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C

InChI Identifier

InChI=1S/C31H52O2/c1-19(2)26(33)21(4)17-20(3)22-11-13-29(8)24-10-9-23-27(5,6)25(32)12-14-30(23)18-31(24,30)16-15-28(22,29)7/h19-20,22-26,32-33H,4,9-18H2,1-3,5-8H3/t20-,22-,23+,24+,25+,26-,28-,29+,30-,31+/m1/s1

InChI Key

CROIFUIXDDBNGA-ZLNMYLPYSA-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
Euphorbia esula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
24-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
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	6.74	ChemAxon
pKa (Strongest Acidic)	18.58	ChemAxon
pKa (Strongest Basic)	-0.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.95 m³·mol⁻¹	ChemAxon
Polarizability	57.23 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

162881081

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu X, Rothrock MJ Jr, Reeves J, Kumar GD, Mishra A: Using E. coli population to predict foodborne pathogens in pastured poultry farms. Food Microbiol. 2022 Dec;108:104092. doi: 10.1016/j.fm.2022.104092. Epub 2022 Jul 14. [PubMed:36088123 ]
Lanzl MI, Zwietering MH, Abee T, den Besten HMW: Combining enrichment with multiplex real-time PCR leads to faster detection and identification of Campylobacter spp. in food compared to ISO 10272-1:2017. Food Microbiol. 2022 Dec;108:104117. doi: 10.1016/j.fm.2022.104117. Epub 2022 Aug 19. [PubMed:36088122 ]
Cacciatore FA, Maders C, Alexandre B, Barreto Pinilla CM, Brandelli A, da Silva Malheiros P: Carvacrol encapsulation into nanoparticles produced from chia and flaxseed mucilage: Characterization, stability and antimicrobial activity against Salmonella and Listeria monocytogenes. Food Microbiol. 2022 Dec;108:104116. doi: 10.1016/j.fm.2022.104116. Epub 2022 Aug 18. [PubMed:36088121 ]
Liu X, Li Y, Micallef SA: Developmentally related and drought-induced shifts in the kale metabolome limited Salmonella enterica association, providing novel insights to enhance food safety. Food Microbiol. 2022 Dec;108:104113. doi: 10.1016/j.fm.2022.104113. Epub 2022 Aug 18. [PubMed:36088120 ]
Dos Santos AMP, Panzenhagen P, Ferrari RG, Conte-Junior CA: Large-scale genomic analysis reveals the pESI-like megaplasmid presence in Salmonella Agona, Muenchen, Schwarzengrund, and Senftenberg. Food Microbiol. 2022 Dec;108:104112. doi: 10.1016/j.fm.2022.104112. Epub 2022 Aug 12. [PubMed:36088119 ]
LOTUS database [Link]

Showing NP-Card for (1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol (NP0244985)

MOL for NP0244985 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol)

3D MOL for NP0244985 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol)

3D SDF for NP0244985 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol)

3D-SDF for NP0244985 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol)

PDB for NP0244985 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol)

3D PDB for NP0244985 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol)

SMILES for NP0244985 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol)

INCHI for NP0244985 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol)

Structure for NP0244985 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol)

3D Structure for NP0244985 ((1s,3r,6s,8r,11s,12s,15r,16r)-15-[(2r,5r)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol)