Np mrd loader

Showing NP-Card for OCT (NP0332444)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2024-01-29 16:01:13 UTC
Updated at2024-04-19 10:08:03 UTC
NP-MRD IDNP0332444
Secondary Accession NumbersNone
Natural Product Identification
Common NameOCT
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0332444 (OCT)


  Mrv2104 01292416012D          

 22 26  0  0  1  0            999 V2000
    1.0659    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    1.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7560    1.9194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -0.7881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8822   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3393    1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080    0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -0.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2923   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -1.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.3175    0.0000 C   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
  4  2  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 13  7  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
  7 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 10 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
Download

3D MOL for NP0332444 (OCT)

Download
3D SDF for NP0332444 (OCT)

  Mrv2104 01292416012D          

 22 26  0  0  1  0            999 V2000
    1.0659    0.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687    0.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5961   -0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    1.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7560    1.9194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2196   -0.7881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8822   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7385    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3393    1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080    0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -0.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2923   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -1.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.3175    0.0000 C   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
  4  2  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 13  7  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
  7 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 10 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
  4 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC34C(C)[C@@H]5CC[C@@]3(C)CCC4(C1(C)C)[C@](C)(CC2)O5

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-13-15-7-8-17(4)10-11-20-16(2,3)14(12-19(13,17)20)6-9-18(20,5)21-15/h13-15H,6-12H2,1-5H3/t13?,14-,15-,17-,18-,19?,20?/m0/s1

> <INCHI_KEY>
PXOKLVAZSTVVAE-HOXJIZQNSA-N

> <FORMULA>
C20H32O

> <MOLECULAR_WEIGHT>
288.475

> <EXACT_MASS>
288.24531565

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
34.19866472456923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,8S,10S,13S)-5,10,15,16,16-pentamethyl-9-oxapentacyclo[6.6.1.1^{2,13}.0^{1,5}.0^{2,10}]hexadecane

> <JCHEM_LOGP>
4.434947711666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.192293865271679

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
85.4305

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,10S,13S)-5,10,15,16,16-pentamethyl-9-oxapentacyclo[6.6.1.1^{2,13}.0^{1,5}.0^{2,10}]hexadecane

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0332444 (OCT)
Download
PDB for NP0332444 (OCT)
HEADER    PROTEIN                                 29-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JAN-24         0                                  
HETATM    1  C   UNK     0       1.990   1.409   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.488   1.054   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.979  -0.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.621   2.082   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       3.278   3.583   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       5.480   2.190   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.373   0.788   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.274  -0.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.561   0.376   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.877  -1.471   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.113  -0.295   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.845   1.352   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.323   1.941   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.100   3.270   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.054   2.986   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.682   1.866   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.077   0.304   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.771  -1.181   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.279  -2.641   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.276  -2.089   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.129  -1.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.427   0.593   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   17                                             
CONECT    3    2                                                            
CONECT    4    2    5    6   22                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13   17                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14    7   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    2    7   18                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18   10                                                       
CONECT   21   18   22                                                       
CONECT   22   21    4                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   52    0
END

Download
3D PDB for NP0332444 (OCT)
Download
SMILES for NP0332444 (OCT)
[H][C@]12CC34C(C)[C@@H]5CC[C@@]3(C)CCC4(C1(C)C)[C@](C)(CC2)O5
Download
INCHI for NP0332444 (OCT)
InChI=1S/C20H32O/c1-13-15-7-8-17(4)10-11-20-16(2,3)14(12-19(13,17)20)6-9-18(20,5)21-15/h13-15H,6-12H2,1-5H3/t13?,14-,15-,17-,18-,19?,20?/m0/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC20H32O
Average Mass288.4750 Da
Monoisotopic Mass288.24532 Da
IUPAC Name(5R,8S,10S,13S)-5,10,15,16,16-pentamethyl-9-oxapentacyclo[6.6.1.1^{2,13}.0^{1,5}.0^{2,10}]hexadecane
Traditional Name(5R,8S,10S,13S)-5,10,15,16,16-pentamethyl-9-oxapentacyclo[6.6.1.1^{2,13}.0^{1,5}.0^{2,10}]hexadecane
CAS Registry NumberNot Available
SMILES
[H][C@]12CC34C(C)[C@@H]5CC[C@@]3(C)CCC4(C1(C)C)[C@](C)(CC2)O5
InChI Identifier
InChI=1S/C20H32O/c1-13-15-7-8-17(4)10-11-20-16(2,3)14(12-19(13,17)20)6-9-18(20,5)21-15/h13-15H,6-12H2,1-5H3/t13?,14-,15-,17-,18-,19?,20?/m0/s1
InChI KeyPXOKLVAZSTVVAE-HOXJIZQNSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR[1H, ] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)ctliu@stanford.eduStanfordJack Liu2024-01-29View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.43ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity85.43 m³·mol⁻¹ChemAxon
Polarizability34.2 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available