NP-MRD: Showing NP-Card for 1-bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate (NP0260506)

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Record Information

Version

2.0

Created at

2022-09-08 02:41:48 UTC

Updated at

2022-09-08 02:41:48 UTC

NP-MRD ID

NP0260506

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate

Description

1-Bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]Octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 1-Bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]Octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171515252D          

 72 73  0  0  0  0            999 V2000
  -16.8966   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1822   10.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END


  Mrv1533004171515252D          

 72 73  0  0  0  0            999 V2000
  -16.8966   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1822   10.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4677   10.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 49 47  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 52 50  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 60 58  1  4  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 43 63  1  0  0  0  0
 36 64  1  0  0  0  0
 19 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  4  0  0  0
 68 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260506

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(CC(O)C(C)C(O)CC(O)C(C)(C)C(O)CC(C)=CC(O)C1(C)OC2CC1OC(=O)C=C(C)C=CCC(O)CC(=C)C=C(C)C2)CC(=C)C(OC)=CBr

> <INCHI_IDENTIFIER>
InChI=1S/C59H97BrO12/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-28-56(67)70-47(35-44(6)51(39-60)69-11)36-49(62)45(7)50(63)38-53(65)58(8,9)52(64)32-43(5)33-54(66)59(10)55-37-48(72-59)31-42(4)29-41(3)30-46(61)27-25-26-40(2)34-57(68)71-55/h25-26,29,33-34,39,45-50,52-55,61-66H,3,6,12-24,27-28,30-32,35-38H2,1-2,4-5,7-11H3

> <INCHI_KEY>
ZQZINNIFSWTJMU-UHFFFAOYSA-N

> <FORMULA>
C59H97BrO12

> <MOLECULAR_WEIGHT>
1078.317

> <EXACT_MASS>
1076.616342

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
119.9126699894793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
10.215556270666674

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.134400990018523

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.423869340654889

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1460257761883317

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
295.65910000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -31.540  19.497   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -30.207  18.727   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -28.873  19.497   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -27.539  18.727   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -26.206  19.497   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -24.872  18.727   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -23.538  19.497   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -22.205  18.727   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.871  19.497   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.537  18.727   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -18.204  19.497   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -16.870  18.727   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -15.536  19.497   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.203  18.727   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.869  19.497   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.535  18.727   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -11.535  17.187   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -10.201  19.497   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.868  18.727   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.534  19.497   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.200  18.727   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.200  17.187   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.867  19.497   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.867  21.037   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.533  18.727   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.533  17.187   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.199  19.497   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.866  18.727   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.866  17.187   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.468  19.497   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.238  18.164   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.302  20.831   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.802  20.267   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.135  19.497   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.802  21.807   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.135  22.577   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.135  24.117   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.469  24.887   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.803  24.117   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.469  26.427   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.939  26.248   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.998  26.248   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.642  27.647   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.510  28.691   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.040  28.233   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.908  29.277   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.246  30.780   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.114  31.824   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.716  31.238   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.054  32.740   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.922  33.785   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.525  33.199   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.863  34.701   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.333  35.159   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.465  34.115   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      10.935  34.573   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       9.127  32.613   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.259  31.569   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.729  32.027   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.920  30.066   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.450  29.608   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.318  30.652   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.112  28.106   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.469  21.807   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -8.868  17.187   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -10.201  16.417   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -11.733  16.256   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -10.201  14.877   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -8.868  14.107   0.000  0.00  0.00           C+0
HETATM   70 Br   UNK     0      -8.868  12.567   0.000  0.00  0.00          Br+0
HETATM   71  O   UNK     0     -11.535  14.107   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -12.869  14.877   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   65                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   64                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42   45                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   63                                                  
CONECT   44   43   45                                                       
CONECT   45   44   40   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   43                                                       
CONECT   64   36                                                            
CONECT   65   19   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   71                                                  
CONECT   69   68   70                                                       
CONECT   70   69                                                            
CONECT   71   68   72                                                       
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  146    0
END

View in JSmol

Synonyms

Value	Source
1-Bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoic acid	Generator

Chemical Formula

C₅₉H₉₇BrO₁₂

Average Mass

1078.3170 Da

Monoisotopic Mass

1076.61634 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC(CC(O)C(C)C(O)CC(O)C(C)(C)C(O)CC(C)=CC(O)C1(C)OC2CC1OC(=O)C=C(C)C=CCC(O)CC(=C)C=C(C)C2)CC(=C)C(OC)=CBr

InChI Identifier

InChI=1S/C59H97BrO12/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-28-56(67)70-47(35-44(6)51(39-60)69-11)36-49(62)45(7)50(63)38-53(65)58(8,9)52(64)32-43(5)33-54(66)59(10)55-37-48(72-59)31-42(4)29-41(3)30-46(61)27-25-26-40(2)34-57(68)71-55/h25-26,29,33-34,39,45-50,52-55,61-66H,3,6,12-24,27-28,30-32,35-38H2,1-2,4-5,7-11H3

InChI Key

ZQZINNIFSWTJMU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxolane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Bromoalkene
Haloalkene
Organoheterocyclic compound
Polyol
Vinyl halide
Vinyl bromide
Organic oxygen compound
Organohalogen compound
Organobromide
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
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	6.43	ALOGPS
logP	10.22	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	13.42	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	295.66 m³·mol⁻¹	ChemAxon
Polarizability	119.91 Å³	ChemAxon
Number of Rings	2	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

73837318

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate (NP0260506)

MOL for NP0260506 (1-bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate)

3D MOL for NP0260506 (1-bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate)

3D SDF for NP0260506 (1-bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate)

3D-SDF for NP0260506 (1-bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate)

PDB for NP0260506 (1-bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate)

3D PDB for NP0260506 (1-bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate)

SMILES for NP0260506 (1-bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate)

INCHI for NP0260506 (1-bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate)

Structure for NP0260506 (1-bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate)

3D Structure for NP0260506 (1-bromo-7,9,11,13,17-pentahydroxy-17-{9-hydroxy-5,13,17-trimethyl-11-methylidene-3-oxo-2,16-dioxabicyclo[13.2.1]octadeca-4,6,12-trien-17-yl}-2-methoxy-8,12,12,15-tetramethyl-3-methylideneheptadeca-1,15-dien-5-yl hexadecanoate)