NP-MRD: Showing NP-Card for Dictyolactam C (NP0332088)

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Record Information

Version

1.0

Created at

2023-11-02 04:03:29 UTC

Updated at

2024-04-19 09:59:21 UTC

NP-MRD ID

NP0332088

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dictyolactam C

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11022304032D          

 27 28  0  0  1  0            999 V2000
   -0.6416   -2.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -0.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -0.0135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6416    0.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    0.3635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5158    1.0780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9283    1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    3.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    3.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    3.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -0.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -1.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5158   -2.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -2.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24  6  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END


  Mrv2104 11022304032D          

 27 28  0  0  1  0            999 V2000
   -0.6416   -2.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -0.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3866   -0.0135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6416    0.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -1.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    0.3635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5158    1.0780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9283    1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    1.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    3.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    3.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    3.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -0.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407    0.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552    0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481   -0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -1.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -1.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5158   -2.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -2.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24  6  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332088

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CC\C(C)=C\C[C@@H](OCC)C2=C1[C@H](O)NC2=O)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H35NO3/c1-6-26-18-13-11-15(4)10-12-17(16(5)9-7-8-14(2)3)19-20(18)22(25)23-21(19)24/h8,11,16-18,21,24H,6-7,9-10,12-13H2,1-5H3,(H,23,25)/b15-11+/t16-,17+,18-,21+/m1/s1

> <INCHI_KEY>
VZRYLICJPADRDA-KKKKPKHLSA-N

> <FORMULA>
C22H35NO3

> <MOLECULAR_WEIGHT>
361.526

> <EXACT_MASS>
361.261693991

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
41.475883119709806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S,10R)-10-ethoxy-3-hydroxy-7-methyl-4-[(2R)-6-methylhept-5-en-2-yl]-1H,2H,3H,4H,5H,6H,9H,10H-cyclonona[c]pyrrol-1-one

> <JCHEM_LOGP>
3.9368110319999987

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.61726812156036

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.279320629047744

> <JCHEM_PKA_STRONGEST_BASIC>
-0.33245366225429346

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
107.9837

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,10R)-10-ethoxy-3-hydroxy-7-methyl-4-[(2R)-6-methylhept-5-en-2-yl]-2H,3H,4H,5H,6H,9H,10H-cyclonona[c]pyrrol-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-NOV-23         0                                  
HETATM    1  O   UNK     0      -1.198  -3.982   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.722  -2.517   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.627  -1.271   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.722  -0.025   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.198   1.439   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.743  -2.041   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.743  -0.501   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.733   0.679   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.963   2.012   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.733   3.346   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.577   2.012   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.347   3.346   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.577   4.680   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.347   6.013   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.887   6.013   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.577   7.347   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       2.503  -0.655   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       3.249   0.946   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.583   0.176   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.056  -1.271   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.516  -1.271   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.583  -2.718   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.249  -3.488   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.733  -3.221   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.963  -4.554   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.577  -4.554   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.347  -5.888   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4                                                            
CONECT    6    2    7   24                                                  
CONECT    7    6    4    8                                                  
CONECT    8    7    9   17   18                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    8                                                            
CONECT   18    8   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    6   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₅NO₃

Average Mass

361.5260 Da

Monoisotopic Mass

361.26169 Da

IUPAC Name

(3S,4S,10R)-10-ethoxy-3-hydroxy-7-methyl-4-[(2R)-6-methylhept-5-en-2-yl]-1H,2H,3H,4H,5H,6H,9H,10H-cyclonona[c]pyrrol-1-one

Traditional Name

(3S,4S,10R)-10-ethoxy-3-hydroxy-7-methyl-4-[(2R)-6-methylhept-5-en-2-yl]-2H,3H,4H,5H,6H,9H,10H-cyclonona[c]pyrrol-1-one

CAS Registry Number

Not Available

SMILES

[H][C@]1(CC\C(C)=C\C[C@@H](OCC)C2=C1[C@H](O)NC2=O)[C@H](C)CCC=C(C)C

InChI Identifier

InChI=1S/C22H35NO3/c1-6-26-18-13-11-15(4)10-12-17(16(5)9-7-8-14(2)3)19-20(18)22(25)23-21(19)24/h8,11,16-18,21,24H,6-7,9-10,12-13H2,1-5H3,(H,23,25)/b15-11+/t16-,17+,18-,21+/m1/s1

InChI Key

VZRYLICJPADRDA-KKKKPKHLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, CDCl3, experimental)	mscjx2013@126.com	Not Available	Not Available	2023-11-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	mscjx2013@126.com	Not Available	Not Available	2023-11-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 601 MHz, CDCl3, experimental)	mscjx2013@126.com	Not Available	Not Available	2023-11-02	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, CDCl3, experimental)	mscjx2013@126.com	Not Available	Not Available	2023-11-02	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CDCl3, experimental)	mscjx2013@126.com	Not Available	Not Available	2023-11-02	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	mscjx2013@126.com	Not Available	Not Available	2023-11-02	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CDCl3, experimental)	mscjx2013@126.com	Not Available	Not Available	2023-11-02	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	3.94	ChemAxon
pKa (Strongest Acidic)	11.28	ChemAxon
pKa (Strongest Basic)	-0.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.98 m³·mol⁻¹	ChemAxon
Polarizability	41.48 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Dictyolactam C (NP0332088)

MOL for NP0332088 (Dictyolactam C)

3D MOL for NP0332088 (Dictyolactam C)

3D SDF for NP0332088 (Dictyolactam C)

3D-SDF for NP0332088 (Dictyolactam C)

PDB for NP0332088 (Dictyolactam C)

3D PDB for NP0332088 (Dictyolactam C)

SMILES for NP0332088 (Dictyolactam C)

INCHI for NP0332088 (Dictyolactam C)

Structure for NP0332088 (Dictyolactam C)

3D Structure for NP0332088 (Dictyolactam C)