NP-MRD: Showing NP-Card for (1r,3s,4r,7r,8s,9s,12r,13r,17s,20s,21r,22s)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-9,21-diol (NP0223969)

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Record Information

Version

2.0

Created at

2022-09-06 02:12:42 UTC

Updated at

2022-09-06 02:12:42 UTC

NP-MRD ID

NP0223969

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,4r,7r,8s,9s,12r,13r,17s,20s,21r,22s)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-9,21-diol

Description

Aescigenin belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3s,4r,7r,8s,9s,12r,13r,17s,20s,21r,22s)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-9,21-diol is found in Aesculus indica. (1r,3s,4r,7r,8s,9s,12r,13r,17s,20s,21r,22s)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-9,21-diol was first documented in 2008 (PMID: 18762387). Based on a literature review very few articles have been published on Aescigenin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062204122D          

 35 40  0  0  1  0            999 V2000
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    3.4450    1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309062204122D          

 35 40  0  0  1  0            999 V2000
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    3.1236    0.1166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7829   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198    0.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5458   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -0.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -0.1447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0803   -0.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    0.6952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0911    0.7197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1203    1.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.6313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6622    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    0.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 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
 16 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 29  1  1  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
  5 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]3O[C@@H]1[C@H](O)[C@@]23CO

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22-30(18,16-32)23(34)24(25)35-22/h7,18-24,31-34H,8-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,26-,27+,28+,29+,30-/m0/s1

> <INCHI_KEY>
LNFFTNDQZFXWHS-OTRNTIHZSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.029004814469886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,4R,7R,8S,9S,12R,13R,17S,20S,21R,22S)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0^{3,16}.0^{4,13}.0^{7,12}.0^{17,22}]tricos-15-ene-9,21-diol

> <JCHEM_LOGP>
2.622683812333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.420671967234654

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.503815830580102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.78544259344066

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
136.1851

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,7R,8S,9S,12R,13R,17S,20S,21R,22S)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0^{3,16}.0^{4,13}.0^{7,12}.0^{17,22}]tricos-15-ene-9,21-diol

> <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      -2.014   3.056   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.476   2.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.708   4.503   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.100   3.559   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.321   2.483   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.711   2.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.930   3.163   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.431   2.817   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.881   1.344   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.382   0.998   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.931   2.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.432   2.124   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.932   1.778   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.383   0.305   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.883  -0.041   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.332  -0.821   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.731  -2.239   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.624  -1.660   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.544  -3.198   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.832  -0.475   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.782  -1.601   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.281  -1.255   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.831   0.218   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.195  -0.403   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.330   0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.752  -0.917   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.188  -0.570   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.566  -0.270   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.150  -0.293   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.903   1.298   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.170   1.343   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.225   2.882   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.617   1.178   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.103   0.775   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.195   1.861   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   30                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   23                                                  
CONECT   10    9   11   12   20                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   20                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   16   10   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    9   24   25                                             
CONECT   24   23                                                            
CONECT   25   23    6   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29    2   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    5   28   34                                             
CONECT   34   33   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

(1R,3S,4R,7R,8S,9S,12R,13R,17S,20S,21R,22S)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0^{3,16}.0^{4,13}.0^{7,12}.0^{17,22}]tricos-15-ene-9,21-diol

Traditional Name

(1R,3S,4R,7R,8S,9S,12R,13R,17S,20S,21R,22S)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0^{3,16}.0^{4,13}.0^{7,12}.0^{17,22}]tricos-15-ene-9,21-diol

CAS Registry Number

Not Available

SMILES

CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H]3O[C@@H]1[C@H](O)[C@@]23CO

InChI Identifier

InChI=1S/C30H48O5/c1-25(2)13-18-17-7-8-20-26(3)11-10-21(33)27(4,15-31)19(26)9-12-28(20,5)29(17,6)14-22-30(18,16-32)23(34)24(25)35-22/h7,18-24,31-34H,8-16H2,1-6H3/t18-,19+,20+,21-,22+,23-,24+,26-,27+,28+,29+,30-/m0/s1

InChI Key

LNFFTNDQZFXWHS-OTRNTIHZSA-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
Aesculus indica	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
Steroid
Naphthofuran
Oxepane
Monosaccharide
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Primary 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	2.62	ChemAxon
pKa (Strongest Acidic)	13.5	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	136.19 m³·mol⁻¹	ChemAxon
Polarizability	57.03 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

16735802

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15558431

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu J, Li Y, Yuan X, Yang Z, Lin Z: Sodium beta-aescin may be an effective therapeutic agent for Bell's palsy. Med Hypotheses. 2008 Nov;71(5):762-4. doi: 10.1016/j.mehy.2008.07.037. Epub 2008 Aug 31. [PubMed:18762387 ]
LOTUS database [Link]

Showing NP-Card for (1r,3s,4r,7r,8s,9s,12r,13r,17s,20s,21r,22s)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-9,21-diol (NP0223969)

MOL for NP0223969 ((1r,3s,4r,7r,8s,9s,12r,13r,17s,20s,21r,22s)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-9,21-diol)

3D MOL for NP0223969 ((1r,3s,4r,7r,8s,9s,12r,13r,17s,20s,21r,22s)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-9,21-diol)

3D SDF for NP0223969 ((1r,3s,4r,7r,8s,9s,12r,13r,17s,20s,21r,22s)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-9,21-diol)

3D-SDF for NP0223969 ((1r,3s,4r,7r,8s,9s,12r,13r,17s,20s,21r,22s)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-9,21-diol)

PDB for NP0223969 ((1r,3s,4r,7r,8s,9s,12r,13r,17s,20s,21r,22s)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-9,21-diol)

3D PDB for NP0223969 ((1r,3s,4r,7r,8s,9s,12r,13r,17s,20s,21r,22s)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-9,21-diol)

SMILES for NP0223969 ((1r,3s,4r,7r,8s,9s,12r,13r,17s,20s,21r,22s)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-9,21-diol)

INCHI for NP0223969 ((1r,3s,4r,7r,8s,9s,12r,13r,17s,20s,21r,22s)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-9,21-diol)

Structure for NP0223969 ((1r,3s,4r,7r,8s,9s,12r,13r,17s,20s,21r,22s)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-9,21-diol)

3D Structure for NP0223969 ((1r,3s,4r,7r,8s,9s,12r,13r,17s,20s,21r,22s)-8,22-bis(hydroxymethyl)-3,4,8,12,19,19-hexamethyl-23-oxahexacyclo[18.2.1.0³,¹⁶.0⁴,¹³.0⁷,¹².0¹⁷,²²]tricos-15-ene-9,21-diol)