NP-MRD: Showing NP-Card for [(1s,6r,7s,8s,11r,12s,15s,16r,19s,21r)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-7-yl]methyl acetate (NP0231614)

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Record Information

Version

1.0

Created at

2022-09-06 12:33:31 UTC

Updated at

2022-09-06 12:33:31 UTC

NP-MRD ID

NP0231614

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,6r,7s,8s,11r,12s,15s,16r,19s,21r)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-7-yl]methyl acetate

Description

3Beta-Methoxy-alpha-serrata-14(15)-ene-21alpha,29-diol 29-acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. [(1s,6r,7s,8s,11r,12s,15s,16r,19s,21r)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-7-yl]methyl acetate is found in Pinus luchuensis. Based on a literature review very few articles have been published on 3beta-Methoxy-alpha-serrata-14(15)-ene-21alpha,29-diol 29-acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062214332D          

 37 41  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309062214332D          

 37 41  0  0  1  0            999 V2000
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    4.7987   -3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9822   -2.8954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7706   -2.6522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8732   -3.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5946   -2.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0422   -2.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8661   -2.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3137   -1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2425   -2.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542   -1.8479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7425   -1.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494   -1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -2.3342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7727   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622   -3.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -3.3817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0419   -4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142   -3.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258   -3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422   -2.8954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4461   -2.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -3.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -2.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  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  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  6  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231614

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5[C@@](C)(COC(C)=O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@H]23)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O4/c1-21(34)37-20-33(7)26-11-9-22-19-30(4)16-13-24-29(2,3)28(36-8)15-18-32(24,6)25(30)12-10-23(22)31(26,5)17-14-27(33)35/h9,23-28,35H,10-20H2,1-8H3/t23-,24-,25-,26+,27-,28-,30-,31+,32-,33+/m0/s1

> <INCHI_KEY>
NNABWONJGWFYEN-QNUOLQLWSA-N

> <FORMULA>
C33H54O4

> <MOLECULAR_WEIGHT>
514.791

> <EXACT_MASS>
514.402210219

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
63.33189972904688

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,6R,7S,8S,11R,12S,15S,16R,19S,21R)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-3-en-7-yl]methyl acetate

> <JCHEM_LOGP>
6.1203320696666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.629772572421196

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9607374768229695

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
149.22610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,6R,7S,8S,11R,12S,15S,16R,19S,21R)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-3-en-7-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.776  -4.043   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.647  -2.995   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.175  -3.449   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.047  -2.402   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.425  -2.856   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.768  -4.357   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.897  -3.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.239  -4.811   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.200  -3.607   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.740  -3.607   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.700  -4.811   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.357  -6.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.486  -7.360   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.957  -6.906   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.300  -5.405   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.772  -4.951   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.963  -6.479   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.310  -5.028   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.145  -3.734   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.683  -3.811   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.519  -2.517   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.386  -5.181   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.114  -3.449   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.586  -2.995   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.986  -2.402   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.514  -2.856   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.171  -4.357   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.042  -3.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.970  -6.981   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.582  -6.313   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.812  -7.835   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.453  -7.360   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.982  -6.906   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.639  -5.405   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.833  -4.951   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.338  -6.406   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.321  -5.346   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   34                                             
CONECT    7    6                                                            
CONECT    8    6    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17   18   23                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   16   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   11   15   28                                             
CONECT   28   27                                                            
CONECT   29   12   30                                                       
CONECT   30   29    8   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33    6   35                                                  
CONECT   35   34    3   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
3b-Methoxy-a-serrata-14(15)-ene-21a,29-diol 29-acetate	Generator
3b-Methoxy-a-serrata-14(15)-ene-21a,29-diol 29-acetic acid	Generator
3beta-Methoxy-alpha-serrata-14(15)-ene-21alpha,29-diol 29-acetic acid	Generator
3Β-methoxy-α-serrata-14(15)-ene-21α,29-diol 29-acetate	Generator
3Β-methoxy-α-serrata-14(15)-ene-21α,29-diol 29-acetic acid	Generator

Chemical Formula

C₃₃H₅₄O₄

Average Mass

514.7910 Da

Monoisotopic Mass

514.40221 Da

IUPAC Name

[(1S,6R,7S,8S,11R,12S,15S,16R,19S,21R)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-3-en-7-yl]methyl acetate

Traditional Name

[(1S,6R,7S,8S,11R,12S,15S,16R,19S,21R)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricos-3-en-7-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5[C@@](C)(COC(C)=O)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@H]23)C1(C)C

InChI Identifier

InChI=1S/C33H54O4/c1-21(34)37-20-33(7)26-11-9-22-19-30(4)16-13-24-29(2,3)28(36-8)15-18-32(24,6)25(30)12-10-23(22)31(26,5)17-14-27(33)35/h9,23-28,35H,10-20H2,1-8H3/t23-,24-,25-,26+,27-,28-,30-,31+,32-,33+/m0/s1

InChI Key

NNABWONJGWFYEN-QNUOLQLWSA-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
Pinus luchuensis	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
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	6.12	ChemAxon
pKa (Strongest Acidic)	14.63	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	149.23 m³·mol⁻¹	ChemAxon
Polarizability	63.33 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	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

101142526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,6r,7s,8s,11r,12s,15s,16r,19s,21r)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-7-yl]methyl acetate (NP0231614)

MOL for NP0231614 ([(1s,6r,7s,8s,11r,12s,15s,16r,19s,21r)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-7-yl]methyl acetate)

3D MOL for NP0231614 ([(1s,6r,7s,8s,11r,12s,15s,16r,19s,21r)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-7-yl]methyl acetate)

3D SDF for NP0231614 ([(1s,6r,7s,8s,11r,12s,15s,16r,19s,21r)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-7-yl]methyl acetate)

3D-SDF for NP0231614 ([(1s,6r,7s,8s,11r,12s,15s,16r,19s,21r)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-7-yl]methyl acetate)

PDB for NP0231614 ([(1s,6r,7s,8s,11r,12s,15s,16r,19s,21r)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-7-yl]methyl acetate)

3D PDB for NP0231614 ([(1s,6r,7s,8s,11r,12s,15s,16r,19s,21r)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-7-yl]methyl acetate)

SMILES for NP0231614 ([(1s,6r,7s,8s,11r,12s,15s,16r,19s,21r)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-7-yl]methyl acetate)

INCHI for NP0231614 ([(1s,6r,7s,8s,11r,12s,15s,16r,19s,21r)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-7-yl]methyl acetate)

Structure for NP0231614 ([(1s,6r,7s,8s,11r,12s,15s,16r,19s,21r)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-7-yl]methyl acetate)

3D Structure for NP0231614 ([(1s,6r,7s,8s,11r,12s,15s,16r,19s,21r)-8-hydroxy-19-methoxy-1,7,11,16,20,20-hexamethylpentacyclo[13.8.0.0³,¹².0⁶,¹¹.0¹⁶,²¹]tricos-3-en-7-yl]methyl acetate)