NP-MRD: Showing NP-Card for (1s,2s,4r,12s,13r,15r,18r)-2-bromo-8-[(2r,3s)-1,1-dichloro-3-hydroxy-3-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-5(10),6,8-trien-11-one (NP0313799)

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Record Information

Version

2.0

Created at

2022-09-11 11:33:59 UTC

Updated at

2022-09-11 11:33:59 UTC

NP-MRD ID

NP0313799

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4r,12s,13r,15r,18r)-2-bromo-8-[(2r,3s)-1,1-dichloro-3-hydroxy-3-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-5(10),6,8-trien-11-one

Description

Nakiterpiosin belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. (1s,2s,4r,12s,13r,15r,18r)-2-bromo-8-[(2r,3s)-1,1-dichloro-3-hydroxy-3-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-5(10),6,8-trien-11-one is found in Terpios hoshinota. (1s,2s,4r,12s,13r,15r,18r)-2-bromo-8-[(2r,3s)-1,1-dichloro-3-hydroxy-3-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-5(10),6,8-trien-11-one was first documented in 2009 (PMID: 18998640). Based on a literature review a significant number of articles have been published on Nakiterpiosin (PMID: 35511195) (PMID: 23226922) (PMID: 21139045) (PMID: 20597501) (PMID: 20000429).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112213342D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309112213342D          

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    0.0320   -2.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -0.1774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4875    0.5471    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
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 19  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0313799

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H](OC1=O)[C@@H](O)[C@H](C(Cl)Cl)C1=C(C)C2=C(C=C1)[C@@H]1C[C@H](Br)[C@]34O[C@H](C[C@]3(C)[C@H]1C2=O)CO[C@H]4O

> <INCHI_IDENTIFIER>
InChI=1S/C27H31BrCl2O7/c1-10-6-16(36-24(10)33)21(31)19(23(29)30)13-4-5-14-15-7-17(28)27-25(34)35-9-12(37-27)8-26(27,3)20(15)22(32)18(14)11(13)2/h4-5,10,12,15-17,19-21,23,25,31,34H,6-9H2,1-3H3/t10-,12-,15+,16-,17+,19-,20-,21-,25-,26-,27-/m1/s1

> <INCHI_KEY>
ZZCVHHDIBFSYFY-GWWWHUEBSA-N

> <FORMULA>
C27H31BrCl2O7

> <MOLECULAR_WEIGHT>
618.34

> <EXACT_MASS>
616.063022

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
58.14098853289497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,12S,13R,15R,18R)-2-bromo-8-[(2R,3S)-1,1-dichloro-3-hydroxy-3-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0^{1,13}.0^{4,12}.0^{5,10}]nonadeca-5(10),6,8-trien-11-one

> <JCHEM_LOGP>
4.257410831666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.733693369118402

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.199644474602895

> <JCHEM_PKA_STRONGEST_BASIC>
-3.350022349141689

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
139.93349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,12S,13R,15R,18R)-2-bromo-8-[(2R,3S)-1,1-dichloro-3-hydroxy-3-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0^{1,13}.0^{4,12}.0^{5,10}]nonadeca-5(10),6,8-trien-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       7.839   1.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.531   0.271   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.684  -0.750   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.144  -0.263   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.452   1.246   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0      11.913   1.734   0.000  0.00  0.00          Cl+0
HETATM    7 Cl   UNK     0       9.300   2.267   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0      11.297  -1.284   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.989  -2.793   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.758  -0.796   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.222   0.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.762   0.685   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.657   1.938   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.249  -0.776   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.718  -1.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.011  -1.691   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.376  -2.259   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.915  -2.747   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.762  -1.726   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.070  -0.217   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.730   0.542   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.557   2.073   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.594  -0.497   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.232  -1.899   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.357  -3.186   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.821  -3.107   0.000  0.00  0.00           C+0
HETATM   27 Br   UNK     0       0.980  -4.397   0.000  0.00  0.00          Br+0
HETATM   28  C   UNK     0       1.113  -1.701   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.211  -0.673   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.549   0.426   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.844  -0.582   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.690  -2.179   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.186  -2.719   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.060  -4.240   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.998   0.958   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.040  -0.331   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.777   1.021   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4   17                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10                                                       
CONECT   17    3   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19    2   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   36                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33   36                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   30   36                                                       
CONECT   36   35   23   28   37                                             
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁BrCl₂O₇

Average Mass

618.3400 Da

Monoisotopic Mass

616.06302 Da

IUPAC Name

(1S,2S,4R,12S,13R,15R,18R)-2-bromo-8-[(2R,3S)-1,1-dichloro-3-hydroxy-3-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0^{1,13}.0^{4,12}.0^{5,10}]nonadeca-5(10),6,8-trien-11-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H](OC1=O)[C@@H](O)[C@H](C(Cl)Cl)C1=C(C)C2=C(C=C1)[C@@H]1C[C@H](Br)[C@]34O[C@H](C[C@]3(C)[C@H]1C2=O)CO[C@H]4O

InChI Identifier

InChI=1S/C27H31BrCl2O7/c1-10-6-16(36-24(10)33)21(31)19(23(29)30)13-4-5-14-15-7-17(28)27-25(34)35-9-12(37-27)8-26(27,3)20(15)22(32)18(14)11(13)2/h4-5,10,12,15-17,19-21,23,25,31,34H,6-9H2,1-3H3/t10-,12-,15+,16-,17+,19-,20-,21-,25-,26-,27-/m1/s1

InChI Key

ZZCVHHDIBFSYFY-GWWWHUEBSA-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
Terpios hoshinota	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

Alternative Parents

Substituents

Fluorene
Indanone
Indane
Aryl alkyl ketone
Aryl ketone
Oxepane
Para-dioxane
Gamma butyrolactone
Oxolane
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Ether
Alkyl halide
Hydrocarbon derivative
Organic oxide
Alcohol
Alkyl bromide
Organic oxygen compound
Alkyl chloride
Carbonyl group
Organohalogen compound
Organobromide
Organochloride
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	4.26	ChemAxon
pKa (Strongest Acidic)	11.2	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	139.93 m³·mol⁻¹	ChemAxon
Polarizability	58.14 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

10140537

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11966550

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Matsuyuki Y, Fukaya K, Urabe D: RCM approach to the CDE-tricyclic structure of nakiterpiosin. Biosci Biotechnol Biochem. 2022 Jun 25;86(7):832-836. doi: 10.1093/bbb/zbac061. [PubMed:35511195 ]
Gao S, Wang Q, Wang G, Lomenick B, Liu J, Fan CW, Deng LW, Huang J, Lum L, Chen C: The Chemistry and Biology of Nakiterpiosin - C-nor-D-Homosteroids. Synlett. 2012 Oct;16(23):2298-2310. doi: 10.1055/s-0031-1290460. [PubMed:23226922 ]
Wei JH, Seemann J: Nakiterpiosin targets tubulin and triggers mitotic catastrophe in human cancer cells. Mol Cancer Ther. 2010 Dec;9(12):3375-85. doi: 10.1158/1535-7163.MCT-10-0305. Epub 2010 Dec 7. [PubMed:21139045 ]
Heretsch P, Rabe S, Giannis A: A biomimetic approach to C-nor-D-homo-steroids. J Am Chem Soc. 2010 Jul 28;132(29):9968-9. doi: 10.1021/ja103152k. [PubMed:20597501 ]
Gao S, Wang Q, Huang LJ, Lum L, Chen C: Chemical and biological studies of nakiterpiosin and nakiterpiosinone. J Am Chem Soc. 2010 Jan 13;132(1):371-83. doi: 10.1021/ja908626k. [PubMed:20000429 ]
Gao S, Wang Q, Chen C: Synthesis and structure revision of nakiterpiosin. J Am Chem Soc. 2009 Feb 4;131(4):1410-2. doi: 10.1021/ja808110d. [PubMed:18998640 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,4r,12s,13r,15r,18r)-2-bromo-8-[(2r,3s)-1,1-dichloro-3-hydroxy-3-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-5(10),6,8-trien-11-one (NP0313799)

MOL for NP0313799 ((1s,2s,4r,12s,13r,15r,18r)-2-bromo-8-[(2r,3s)-1,1-dichloro-3-hydroxy-3-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-5(10),6,8-trien-11-one)

3D MOL for NP0313799 ((1s,2s,4r,12s,13r,15r,18r)-2-bromo-8-[(2r,3s)-1,1-dichloro-3-hydroxy-3-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-5(10),6,8-trien-11-one)

3D SDF for NP0313799 ((1s,2s,4r,12s,13r,15r,18r)-2-bromo-8-[(2r,3s)-1,1-dichloro-3-hydroxy-3-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-5(10),6,8-trien-11-one)

3D-SDF for NP0313799 ((1s,2s,4r,12s,13r,15r,18r)-2-bromo-8-[(2r,3s)-1,1-dichloro-3-hydroxy-3-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-5(10),6,8-trien-11-one)

PDB for NP0313799 ((1s,2s,4r,12s,13r,15r,18r)-2-bromo-8-[(2r,3s)-1,1-dichloro-3-hydroxy-3-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-5(10),6,8-trien-11-one)

3D PDB for NP0313799 ((1s,2s,4r,12s,13r,15r,18r)-2-bromo-8-[(2r,3s)-1,1-dichloro-3-hydroxy-3-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-5(10),6,8-trien-11-one)

SMILES for NP0313799 ((1s,2s,4r,12s,13r,15r,18r)-2-bromo-8-[(2r,3s)-1,1-dichloro-3-hydroxy-3-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-5(10),6,8-trien-11-one)

INCHI for NP0313799 ((1s,2s,4r,12s,13r,15r,18r)-2-bromo-8-[(2r,3s)-1,1-dichloro-3-hydroxy-3-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-5(10),6,8-trien-11-one)

Structure for NP0313799 ((1s,2s,4r,12s,13r,15r,18r)-2-bromo-8-[(2r,3s)-1,1-dichloro-3-hydroxy-3-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-5(10),6,8-trien-11-one)

3D Structure for NP0313799 ((1s,2s,4r,12s,13r,15r,18r)-2-bromo-8-[(2r,3s)-1,1-dichloro-3-hydroxy-3-[(2r,4r)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-18-hydroxy-9,13-dimethyl-17,19-dioxapentacyclo[13.3.1.0¹,¹³.0⁴,¹².0⁵,¹⁰]nonadeca-5(10),6,8-trien-11-one)