NP-MRD: Showing NP-Card for (1r,2r,3r,5r,6r,11s,12s,15r,16s,17r)-6-chloro-2,5,16-trihydroxy-17-[(1s,2r,4r,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0²,¹⁵.0³,¹².0⁶,¹¹]nonadec-8-en-10-one (NP0327588)

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Record Information

Version

1.0

Created at

2022-09-12 10:17:59 UTC

Updated at

2022-09-12 10:17:59 UTC

NP-MRD ID

NP0327588

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,5r,6r,11s,12s,15r,16s,17r)-6-chloro-2,5,16-trihydroxy-17-[(1s,2r,4r,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0²,¹⁵.0³,¹².0⁶,¹¹]nonadec-8-en-10-one

Description

(1R,2R,3R,5R,6R,11S,12S,15R,16S,17R)-6-chloro-2,5,16-trihydroxy-17-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]Heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0²,¹⁵.0³,¹².0⁶,¹¹]Nonadec-8-en-10-one belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. (1r,2r,3r,5r,6r,11s,12s,15r,16s,17r)-6-chloro-2,5,16-trihydroxy-17-[(1s,2r,4r,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0²,¹⁵.0³,¹².0⁶,¹¹]nonadec-8-en-10-one is found in Jaborosa bergii. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on (1R,2R,3R,5R,6R,11S,12S,15R,16S,17R)-6-chloro-2,5,16-trihydroxy-17-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]Heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0²,¹⁵.0³,¹².0⁶,¹¹]Nonadec-8-en-10-one (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122212182D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309122212182D          

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    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5559   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  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
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 15 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 16 29  1  0  0  0  0
  7 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  1  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327588

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12C[C@@H](O[C@@H](O)[C@@]1(C)O2)[C@H]1C[C@@H]2C[C@@]1(O)[C@@]1(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@]21O

> <INCHI_IDENTIFIER>
InChI=1S/C28H39ClO7/c1-22-9-7-15-16(11-20(31)26(29)8-5-6-19(30)24(15,26)3)28(22,34)14-10-17(27(22,33)12-14)18-13-23(2)25(4,36-23)21(32)35-18/h5-6,14-18,20-21,31-34H,7-13H2,1-4H3/t14-,15+,16-,17-,18-,20-,21-,22-,23+,24+,25-,26+,27+,28-/m1/s1

> <INCHI_KEY>
WVKQRWPMVUTBRR-KMQGXUJBSA-N

> <FORMULA>
C28H39ClO7

> <MOLECULAR_WEIGHT>
523.06

> <EXACT_MASS>
522.2384313

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.70496952539117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,5R,6R,11S,12S,15R,16S,17R)-6-chloro-2,5,16-trihydroxy-17-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0^{2,15}.0^{3,12}.0^{6,11}]nonadec-8-en-10-one

> <JCHEM_LOGP>
1.878977646666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.450938262992413

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.166994985858402

> <JCHEM_PKA_STRONGEST_BASIC>
-3.23248455561619

> <JCHEM_POLAR_SURFACE_AREA>
119.75000000000001

> <JCHEM_REFRACTIVITY>
131.71099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,5R,6R,11S,12S,15R,16S,17R)-6-chloro-2,5,16-trihydroxy-17-[(1S,2R,4R,6S)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0^{2,15}.0^{3,12}.0^{6,11}]nonadec-8-en-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.771   0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.141   0.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       8.002   3.080   0.000  0.00  0.00          Cl+0
HETATM   22  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.771  -3.644   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.335  -1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34   36                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   31                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   29                                                  
CONECT    8    7    9                                                       
CONECT    9    8    5   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   29                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   27                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   15   20   28                                             
CONECT   28   27                                                            
CONECT   29   16    7   11   30                                             
CONECT   30   29                                                            
CONECT   31    4   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    2   35   36                                             
CONECT   35   34                                                            
CONECT   36   34    2                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₉ClO₇

Average Mass

523.0600 Da

Monoisotopic Mass

522.23843 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@]12C[C@@H](O[C@@H](O)[C@@]1(C)O2)[C@H]1C[C@@H]2C[C@@]1(O)[C@@]1(C)CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]34C)[C@]21O

InChI Identifier

InChI=1S/C28H39ClO7/c1-22-9-7-15-16(11-20(31)26(29)8-5-6-19(30)24(15,26)3)28(22,34)14-10-17(27(22,33)12-14)18-13-23(2)25(4,36-23)21(32)35-18/h5-6,14-18,20-21,31-34H,7-13H2,1-4H3/t14-,15+,16-,17-,18-,20-,21-,22-,23+,24+,25-,26+,27+,28-/m1/s1

InChI Key

WVKQRWPMVUTBRR-KMQGXUJBSA-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
Jaborosa bergii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

Hydroxysteroid
5-halo-steroid
17-hydroxysteroid
6-hydroxysteroid
Halo-steroid
Oxosteroid
1-oxosteroid
1,4-dioxepane
Cyclohexenone
Dioxepane
Oxane
Cyclic alcohol
Tertiary alcohol
Halohydrin
Hemiacetal
Secondary alcohol
Ketone
Chlorohydrin
Dialkyl ether
Oxacycle
Oxirane
Ether
Organoheterocyclic compound
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alkyl chloride
Alkyl halide
Carbonyl group
Organooxygen compound
Organochloride
Organohalogen compound
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

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

162989157

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,5r,6r,11s,12s,15r,16s,17r)-6-chloro-2,5,16-trihydroxy-17-[(1s,2r,4r,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0²,¹⁵.0³,¹².0⁶,¹¹]nonadec-8-en-10-one (NP0327588)

MOL for NP0327588 ((1r,2r,3r,5r,6r,11s,12s,15r,16s,17r)-6-chloro-2,5,16-trihydroxy-17-[(1s,2r,4r,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0²,¹⁵.0³,¹².0⁶,¹¹]nonadec-8-en-10-one)

3D MOL for NP0327588 ((1r,2r,3r,5r,6r,11s,12s,15r,16s,17r)-6-chloro-2,5,16-trihydroxy-17-[(1s,2r,4r,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0²,¹⁵.0³,¹².0⁶,¹¹]nonadec-8-en-10-one)

3D SDF for NP0327588 ((1r,2r,3r,5r,6r,11s,12s,15r,16s,17r)-6-chloro-2,5,16-trihydroxy-17-[(1s,2r,4r,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0²,¹⁵.0³,¹².0⁶,¹¹]nonadec-8-en-10-one)

3D-SDF for NP0327588 ((1r,2r,3r,5r,6r,11s,12s,15r,16s,17r)-6-chloro-2,5,16-trihydroxy-17-[(1s,2r,4r,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0²,¹⁵.0³,¹².0⁶,¹¹]nonadec-8-en-10-one)

PDB for NP0327588 ((1r,2r,3r,5r,6r,11s,12s,15r,16s,17r)-6-chloro-2,5,16-trihydroxy-17-[(1s,2r,4r,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0²,¹⁵.0³,¹².0⁶,¹¹]nonadec-8-en-10-one)

3D PDB for NP0327588 ((1r,2r,3r,5r,6r,11s,12s,15r,16s,17r)-6-chloro-2,5,16-trihydroxy-17-[(1s,2r,4r,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0²,¹⁵.0³,¹².0⁶,¹¹]nonadec-8-en-10-one)

SMILES for NP0327588 ((1r,2r,3r,5r,6r,11s,12s,15r,16s,17r)-6-chloro-2,5,16-trihydroxy-17-[(1s,2r,4r,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0²,¹⁵.0³,¹².0⁶,¹¹]nonadec-8-en-10-one)

INCHI for NP0327588 ((1r,2r,3r,5r,6r,11s,12s,15r,16s,17r)-6-chloro-2,5,16-trihydroxy-17-[(1s,2r,4r,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0²,¹⁵.0³,¹².0⁶,¹¹]nonadec-8-en-10-one)

Structure for NP0327588 ((1r,2r,3r,5r,6r,11s,12s,15r,16s,17r)-6-chloro-2,5,16-trihydroxy-17-[(1s,2r,4r,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0²,¹⁵.0³,¹².0⁶,¹¹]nonadec-8-en-10-one)

3D Structure for NP0327588 ((1r,2r,3r,5r,6r,11s,12s,15r,16s,17r)-6-chloro-2,5,16-trihydroxy-17-[(1s,2r,4r,6s)-2-hydroxy-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-11,15-dimethylpentacyclo[14.2.1.0²,¹⁵.0³,¹².0⁶,¹¹]nonadec-8-en-10-one)