NP-MRD: Showing NP-Card for (1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,16-triol (NP0267924)

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Record Information

Version

2.0

Created at

2022-09-08 12:52:03 UTC

Updated at

2022-09-08 12:52:04 UTC

NP-MRD ID

NP0267924

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,16-triol

Description

Neoline belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. (1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,16-triol is found in Aconitum balfourii, Aconitum brachypodum, Aconitum ferox, Aconitum japonicum, Aconitum karakolicum, Aconitum nagarum and Aconitum napellus. (1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,16-triol was first documented in 2020 (PMID: 32162842). Based on a literature review a significant number of articles have been published on Neoline (PMID: 32163851) (PMID: 35478323) (PMID: 32566879) (PMID: 33418305) (PMID: 33460195) (PMID: 34304352).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082214522D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309082214522D          

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 13 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31  3  1  1  0  0  0
 13 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0267924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H]([C@H](OC)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21-,22+,23-,24+/m1/s1

> <INCHI_KEY>
XRARAKHBJHWUHW-SMCICNQZSA-N

> <FORMULA>
C24H39NO6

> <MOLECULAR_WEIGHT>
437.577

> <EXACT_MASS>
437.27773798

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.48770870063169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5S,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,8,16-triol

> <JCHEM_LOGP>
-1.3177845536666661

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.456872720515758

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840421954121723

> <JCHEM_PKA_STRONGEST_BASIC>
9.856534434746662

> <JCHEM_POLAR_SURFACE_AREA>
91.62000000000002

> <JCHEM_REFRACTIVITY>
114.26909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,8,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       1.098  -6.227   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.964  -4.634   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.770  -2.925   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.723  -1.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.397  -0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.051   0.739   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.438   2.286   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.668   3.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.556   1.505   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.352  -2.427   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.990  -3.877   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.998  -4.352   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.647   1.372   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.970  -3.426   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.730  -3.452   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   30                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   30   31                                             
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   23   26                                             
CONECT   22   21                                                            
CONECT   23   21   14   24                                                  
CONECT   24   23   16   25                                                  
CONECT   25   24                                                            
CONECT   26   21   27   31                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27    5   13                                                  
CONECT   31   26    3   13                                                  
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₉NO₆

Average Mass

437.5770 Da

Monoisotopic Mass

437.27774 Da

IUPAC Name

(1S,2R,3R,4S,5S,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,8,16-triol

Traditional Name

(1S,2R,3R,4S,5S,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-4,8,16-triol

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H]([C@H](OC)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19+,20-,21-,22+,23-,24+/m1/s1

InChI Key

XRARAKHBJHWUHW-SMCICNQZSA-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
Aconitum balfourii	LOTUS Database	35616633
Aconitum brachypodum	LOTUS Database	35616633
Aconitum ferox	LOTUS Database	35616633
Aconitum japonicum	LOTUS Database	35616633
Aconitum karakolicum	LOTUS Database	35616633
Aconitum nagarum	LOTUS Database	35616633
Aconitum napellus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Quinolidine
Alkaloid or derivatives
Azepane
Piperidine
Cyclic alcohol
Tertiary alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azacycle
Organoheterocyclic compound
Dialkyl ether
Polyol
Ether
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Amine
Organopnictogen 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
logP	-1.3	ChemAxon
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	9.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	91.62 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	114.27 m³·mol⁻¹	ChemAxon
Polarizability	48.49 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

C00027686

Chemspider ID

62906921

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

95371629

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhao J, Li P, Zheng Z, Pi Z, Xu L, Duan L, Ao W, Sun X, Liu Z, Liu J: pH-Zone-refining counter-current chromatography for two new lipo-alkaloids separated from refined alkaline extraction of Kusnezoff monkshood root. J Sep Sci. 2020 Jun;43(12):2447-2458. doi: 10.1002/jssc.201901224. Epub 2020 Apr 8. [PubMed:32162842 ]
Zhang Y, Zong X, Wu JL, Liu Y, Liu Z, Zhou H, Liu L, Li N: Pharmacokinetics and tissue distribution of eighteen major alkaloids of Aconitum carmichaelii in rats by UHPLC-QQQ-MS. J Pharm Biomed Anal. 2020 Jun 5;185:113226. doi: 10.1016/j.jpba.2020.113226. Epub 2020 Mar 3. [PubMed:32163851 ]
Tang XY, Dai ZQ, Zeng JX, Li ZT, Fan CL, Yao ZH, Yao XS, Dai Y: Pharmacokinetics, hepatic disposition, and heart tissue distribution of 14 compounds in rat after oral administration of Qi-Li-Qiang-Xin capsule via ultra-high-performance liquid chromatography coupled with triple quadrupole tandem mass spectrometry. J Sep Sci. 2022 Apr 28. doi: 10.1002/jssc.202101008. [PubMed:35478323 ]
Zeng Z, Qasem AMA, Woodman TJ, Rowan MG, Blagbrough IS: Impacts of Steric Compression, Protonation, and Intramolecular Hydrogen Bonding on the (15)N NMR Spectroscopy of Norditerpenoid Alkaloids and Their Piperidine-Ring Analogues. ACS Omega. 2020 Jun 8;5(23):14116-14122. doi: 10.1021/acsomega.0c01648. eCollection 2020 Jun 16. [PubMed:32566879 ]
Xu X, Xie X, Zhang H, Wang P, Li G, Chen J, Chen G, Cao X, Xiong L, Peng F, Peng C: Water-soluble alkaloids extracted from Aconiti Radix lateralis praeparata protect against chronic heart failure in rats via a calcium signaling pathway. Biomed Pharmacother. 2021 Mar;135:111184. doi: 10.1016/j.biopha.2020.111184. Epub 2021 Jan 5. [PubMed:33418305 ]
Wang X, Lei H, Qi X, Guo X, Xu X, Zu X, Ye J: Simultaneous determination of five bioactive components of XiaoJin Capsule in normal and mammary gland hyperplasia rat plasma using LC-MS/MS and its application to a pharmacokinetic study. Biomed Chromatogr. 2021 Mar;35(3):e5000. doi: 10.1002/bmc.5000. Epub 2020 Oct 29. [PubMed:33460195 ]
Nakayama A, Tsuchiya K, Xu L, Matsumoto T, Makino T: Drug-interaction between paclitaxel and goshajinkigan extract and its constituents. J Nat Med. 2022 Jan;76(1):59-67. doi: 10.1007/s11418-021-01552-8. Epub 2021 Jul 25. [PubMed:34304352 ]
Liu QF, Kanmani S, Lee J, Kim GW, Jeon S, Koo BS: Neoline Improves Memory Impairment and Reduces Amyloid-beta Level and Tau Phosphorylation Through AMPK Activation in the Mouse Alzheimer's Disease Model. J Alzheimers Dis. 2021;81(2):507-516. doi: 10.3233/JAD-201614. [PubMed:33814448 ]
Zeng Z, Qasem AMA, Kociok-Kohn G, Rowan MG, Blagbrough IS: The 1alpha-hydroxy-A-rings of norditerpenoid alkaloids are twisted-boat conformers. RSC Adv. 2020 May 18;10(32):18797-18805. doi: 10.1039/d0ra03811c. eCollection 2020 May 14. [PubMed:35518334 ]
Nakatani Y, Negoro K, Yamauchi M, Katasho M, Ishikura KI, Iwaki A, Tsukada K, Yamaguchi M, Uehara A, Yoshida M, Ishiuchi K, Makino T, Kitajima M, Ohsawa M, Amano T: Neoline, an active ingredient of the processed aconite root in Goshajinkigan formulation, targets Nav1.7 to ameliorate mechanical hyperalgesia in diabetic mice. J Ethnopharmacol. 2020 Sep 15;259:112963. doi: 10.1016/j.jep.2020.112963. Epub 2020 May 18. [PubMed:32439405 ]
LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,16-triol (NP0267924)

MOL for NP0267924 ((1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,16-triol)

3D MOL for NP0267924 ((1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,16-triol)

3D SDF for NP0267924 ((1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,16-triol)

3D-SDF for NP0267924 ((1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,16-triol)

PDB for NP0267924 ((1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,16-triol)

3D PDB for NP0267924 ((1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,16-triol)

SMILES for NP0267924 ((1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,16-triol)

INCHI for NP0267924 ((1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,16-triol)

Structure for NP0267924 ((1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,16-triol)

3D Structure for NP0267924 ((1s,2r,3r,4s,5s,6s,8r,9r,10r,13s,16s,17r,18r)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecane-4,8,16-triol)