NP-MRD: Showing NP-Card for (3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one (NP0235518)

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Record Information

Version

2.0

Created at

2022-09-06 18:10:49 UTC

Updated at

2022-09-06 18:10:49 UTC

NP-MRD ID

NP0235518

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one

Description

(3R,5S,7R,9R,10S,12R,14R,15S,17S,18S,19R,22S,23R)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacos-1-en-16-one belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. (3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one is found in Anodendron affine. Based on a literature review very few articles have been published on (3R,5S,7R,9R,10S,12R,14R,15S,17S,18S,19R,22S,23R)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]Pentacos-1-en-16-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220102D          

 39 45  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309062220102D          

 39 45  0  0  1  0            999 V2000
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    3.5736    1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    0.9742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0355    0.4314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8761   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974   -0.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953   -0.6447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9359   -1.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740   -0.1019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2309   -0.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -0.2005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2532   -0.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -2.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -3.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -1.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9129    1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335    0.7075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7074    1.5292    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  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 21 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0235518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@]4(C)[C@@H]5[C@@H](CCC4=C[C@H]3O[C@@H]2O1)[C@@]1(O)CC[C@H](C2=CC(=O)OC2)[C@@]1(C)[C@H](O)C5=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H38O10/c1-13-8-20(30)29(35)25(37-13)38-18-10-15-4-5-17-22(26(15,2)11-19(18)39-29)23(32)24(33)27(3)16(6-7-28(17,27)34)14-9-21(31)36-12-14/h9-10,13,16-20,22,24-25,30,33-35H,4-8,11-12H2,1-3H3/t13-,16-,17-,18-,19-,20-,22-,24-,25+,26+,27+,28+,29+/m1/s1

> <INCHI_KEY>
SAEHXSAQDPQSJT-ZQDDMAISSA-N

> <FORMULA>
C29H38O10

> <MOLECULAR_WEIGHT>
546.613

> <EXACT_MASS>
546.246497424

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.94274564773531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S,7R,9R,10S,12R,14R,15S,17S,18S,19R,22S,23R)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-1-en-16-one

> <JCHEM_LOGP>
1.0427584873333315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.461033397267958

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1433076529385096

> <JCHEM_PKA_STRONGEST_BASIC>
-3.213842406422472

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
135.4333

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S,7R,9R,10S,12R,14R,15S,17S,18S,19R,22S,23R)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-1-en-16-one

> <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      18.596   1.766   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.139   1.268   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.841  -0.243   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.384  -0.741   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.087  -2.252   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.224   0.272   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.927  -1.239   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      12.767  -0.226   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.607   0.788   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.150   0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.990   1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.693  -0.208   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.288   2.814   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.745   3.312   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.905   2.299   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.362   2.796   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.522   1.783   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.979   2.281   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.128   3.827   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.671   3.329   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.373   1.818   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.533   0.805   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.235  -0.706   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.395  -1.719   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.778  -1.203   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.480  -2.714   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.618  -0.190   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.164  -1.662   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.089  -0.374   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.339  -1.719   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.987  -3.117   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.858  -4.164   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.042  -5.693   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.513  -3.414   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.810  -1.903   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.442   1.023   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.571   2.071   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.916   1.321   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.054   2.855   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   17                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   22                                             
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    6   18                                                  
CONECT   18   17    2                                                       
CONECT   19   13   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   11   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   38                                             
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   30                                                       
CONECT   36   29   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   21   27   39                                             
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₈O₁₀

Average Mass

546.6130 Da

Monoisotopic Mass

546.24650 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@]4(C)[C@@H]5[C@@H](CCC4=C[C@H]3O[C@@H]2O1)[C@@]1(O)CC[C@H](C2=CC(=O)OC2)[C@@]1(C)[C@H](O)C5=O

InChI Identifier

InChI=1S/C29H38O10/c1-13-8-20(30)29(35)25(37-13)38-18-10-15-4-5-17-22(26(15,2)11-19(18)39-29)23(32)24(33)27(3)16(6-7-28(17,27)34)14-9-21(31)36-12-14/h9-10,13,16-20,22,24-25,30,33-35H,4-8,11-12H2,1-3H3/t13-,16-,17-,18-,19-,20-,22-,24-,25+,26+,27+,28+,29+/m1/s1

InChI Key

SAEHXSAQDPQSJT-ZQDDMAISSA-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
Anodendron affine	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
12-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
Delta-4-steroid
Para-dioxane
2-furanone
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Ketone
Hemiacetal
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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

162860618

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one (NP0235518)

MOL for NP0235518 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

3D MOL for NP0235518 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

3D SDF for NP0235518 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

3D-SDF for NP0235518 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

PDB for NP0235518 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

3D PDB for NP0235518 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

SMILES for NP0235518 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

INCHI for NP0235518 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

Structure for NP0235518 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

3D Structure for NP0235518 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)