NP-MRD: Showing NP-Card for 6,13-dihydroxy-8-isopropyl-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1²,⁵]icosa-1(18),2(20),6,13,16(19)-pentaen-9-one (NP0310738)

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Record Information

Version

1.0

Created at

2022-09-11 06:16:04 UTC

Updated at

2022-09-11 06:16:04 UTC

NP-MRD ID

NP0310738

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,13-dihydroxy-8-isopropyl-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1²,⁵]icosa-1(18),2(20),6,13,16(19)-pentaen-9-one

Description

1009815-87-5 Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on 1009815-87-5.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112208162D          

 41 43  0  0  0  0            999 V2000
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4315    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0052    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2907    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5762    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 15 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309112208162D          

 41 43  0  0  0  0            999 V2000
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   19.6562    6.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8312    6.5596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2187    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9391    4.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5266    5.5340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8058    2.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    3.3000    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  1  0  0  0  0
 21 22  2  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
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  4  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310738

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)SCCC=CC1CC(O)=NCC2=NC(=CS2)C2=NC(C)(CS2)C(O)=NC(C(C)C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)

> <INCHI_KEY>
AXESYCSCGBQJBL-UHFFFAOYSA-N

> <FORMULA>
C29H42N4O5S3

> <MOLECULAR_WEIGHT>
622.86

> <EXACT_MASS>
622.23173399

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
66.43922027362358

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,13-dihydroxy-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-8-(propan-2-yl)-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1^{2,5}]icosa-1(18),2(20),6,13,16(19)-pentaen-9-one

> <JCHEM_LOGP>
3.870033636638567

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4553412521317814

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8748873405574025

> <JCHEM_PKA_STRONGEST_BASIC>
7.585014899584025

> <JCHEM_POLAR_SURFACE_AREA>
133.79999999999998

> <JCHEM_REFRACTIVITY>
166.60100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6,13-dihydroxy-8-isopropyl-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1^{2,5}]icosa-1(18),2(20),6,13,16(19)-pentaen-9-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      18.672   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.674   3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      26.674   1.540   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      28.007   3.850   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      29.341   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.675   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.008   3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.342   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342   5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.008   7.700   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      30.675   8.470   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      33.342   8.470   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      33.342  10.010   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.676  10.780   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      36.009  10.010   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      37.343  10.780   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.692  12.245   0.000  0.00  0.00           C+0
HETATM   25  S   UNK     0      35.152  12.245   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      38.677  10.010   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      38.677   8.470   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      40.010   7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      41.475   7.224   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      40.953   8.997   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      40.183  10.330   0.000  0.00  0.00           S+0
HETATM   32  C   UNK     0      40.010   6.160   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      41.344   5.390   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      38.677   5.390   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      37.343   6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.343   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      36.009   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      38.677   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.009   5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      35.104   4.144   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      34.676   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   41                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   23   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30   32                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   26                                                       
CONECT   32   28   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   15                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₂N₄O₅S₃

Average Mass

622.8600 Da

Monoisotopic Mass

622.23173 Da

IUPAC Name

6,13-dihydroxy-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-8-(propan-2-yl)-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1^{2,5}]icosa-1(18),2(20),6,13,16(19)-pentaen-9-one

Traditional Name

6,13-dihydroxy-8-isopropyl-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1^{2,5}]icosa-1(18),2(20),6,13,16(19)-pentaen-9-one

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)SCCC=CC1CC(O)=NCC2=NC(=CS2)C2=NC(C)(CS2)C(O)=NC(C(C)C)C(=O)O1

InChI Identifier

InChI=1S/C29H42N4O5S3/c1-5-6-7-8-9-13-24(35)39-14-11-10-12-20-15-22(34)30-16-23-31-21(17-40-23)26-33-29(4,18-41-26)28(37)32-25(19(2)3)27(36)38-20/h10,12,17,19-20,25H,5-9,11,13-16,18H2,1-4H3,(H,30,34)(H,32,37)

InChI Key

AXESYCSCGBQJBL-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Fatty acyl thioester
Imidothiolactone
Azole
Heteroaromatic compound
Thiazole
Meta-thiazoline
Thiocarboxylic acid ester
Secondary carboxylic acid amide
Carbothioic s-ester
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organosulfur 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	3.87	ChemAxon
pKa (Strongest Acidic)	0.87	ChemAxon
pKa (Strongest Basic)	7.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	133.8 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	166.6 m³·mol⁻¹	ChemAxon
Polarizability	66.44 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

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

78116590

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,13-dihydroxy-8-isopropyl-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1²,⁵]icosa-1(18),2(20),6,13,16(19)-pentaen-9-one (NP0310738)

MOL for NP0310738 (6,13-dihydroxy-8-isopropyl-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1²,⁵]icosa-1(18),2(20),6,13,16(19)-pentaen-9-one)

3D MOL for NP0310738 (6,13-dihydroxy-8-isopropyl-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1²,⁵]icosa-1(18),2(20),6,13,16(19)-pentaen-9-one)

3D SDF for NP0310738 (6,13-dihydroxy-8-isopropyl-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1²,⁵]icosa-1(18),2(20),6,13,16(19)-pentaen-9-one)

3D-SDF for NP0310738 (6,13-dihydroxy-8-isopropyl-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1²,⁵]icosa-1(18),2(20),6,13,16(19)-pentaen-9-one)

PDB for NP0310738 (6,13-dihydroxy-8-isopropyl-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1²,⁵]icosa-1(18),2(20),6,13,16(19)-pentaen-9-one)

3D PDB for NP0310738 (6,13-dihydroxy-8-isopropyl-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1²,⁵]icosa-1(18),2(20),6,13,16(19)-pentaen-9-one)

SMILES for NP0310738 (6,13-dihydroxy-8-isopropyl-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1²,⁵]icosa-1(18),2(20),6,13,16(19)-pentaen-9-one)

INCHI for NP0310738 (6,13-dihydroxy-8-isopropyl-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1²,⁵]icosa-1(18),2(20),6,13,16(19)-pentaen-9-one)

Structure for NP0310738 (6,13-dihydroxy-8-isopropyl-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1²,⁵]icosa-1(18),2(20),6,13,16(19)-pentaen-9-one)

3D Structure for NP0310738 (6,13-dihydroxy-8-isopropyl-5-methyl-11-[4-(octanoylsulfanyl)but-1-en-1-yl]-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.1²,⁵]icosa-1(18),2(20),6,13,16(19)-pentaen-9-one)