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Showing NP-Card for (1r,15r)-16-isopropyl-15-methyl-3,14-dioxa-11-azapentacyclo[7.5.1.1²,⁵.0¹,¹¹.0⁶,¹⁵]hexadecan-4-one (NP0325705)

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Record Information
Version2.0
Created at2022-09-12 06:40:20 UTC
Updated at2022-09-12 06:40:20 UTC
NP-MRD IDNP0325705
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1r,15r)-16-isopropyl-15-methyl-3,14-dioxa-11-azapentacyclo[7.5.1.1²,⁵.0¹,¹¹.0⁶,¹⁵]hexadecan-4-one
Description(1R,15R)-15-methyl-16-(propan-2-yl)-3,14-dioxa-11-azapentacyclo[7.5.1.1²,⁵.0¹,¹¹.0⁶,¹⁵]Hexadecan-4-one belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. (1r,15r)-16-isopropyl-15-methyl-3,14-dioxa-11-azapentacyclo[7.5.1.1²,⁵.0¹,¹¹.0⁶,¹⁵]hexadecan-4-one is found in Dendrobium nobile. Based on a literature review very few articles have been published on (1R,15R)-15-methyl-16-(propan-2-yl)-3,14-dioxa-11-azapentacyclo[7.5.1.1²,⁵.0¹,¹¹.0⁶,¹⁵]Hexadecan-4-one.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0325705 ((1r,15r)-16-isopropyl-15-methyl-3,14-dioxa-11-azapentacyclo[7.5.1.1²,⁵.0¹,¹¹.0⁶,¹⁵]hexadecan-4-one)


  Mrv1652309122208402D          

 21 25  0  0  1  0            999 V2000
    2.9519    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966    3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    3.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    3.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    3.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    1.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8024    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    0.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    1.1038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4056    1.8765    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  1  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
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  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
M  END
Download

3D MOL for NP0325705 ((1r,15r)-16-isopropyl-15-methyl-3,14-dioxa-11-azapentacyclo[7.5.1.1²,⁵.0¹,¹¹.0⁶,¹⁵]hexadecan-4-one)

Download
3D SDF for NP0325705 ((1r,15r)-16-isopropyl-15-methyl-3,14-dioxa-11-azapentacyclo[7.5.1.1²,⁵.0¹,¹¹.0⁶,¹⁵]hexadecan-4-one)

  Mrv1652309122208402D          

 21 25  0  0  1  0            999 V2000
    2.9519    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966    3.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441    3.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    3.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    3.1794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    1.2433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8024    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163    1.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702    0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    0.3971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   -0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    0.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829    1.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996    1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    1.1038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4056    1.8765    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  1  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
 18 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  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
M  END
> <DATABASE_ID>
NP0325705

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1C2OC(=O)C1C1CCC3CN4CCO[C@]24[C@]13C

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3/c1-9(2)12-13-11-5-4-10-8-18-6-7-20-17(18,16(10,11)3)14(12)21-15(13)19/h9-14H,4-8H2,1-3H3/t10?,11?,12?,13?,14?,16-,17-/m0/s1

> <INCHI_KEY>
CCEAFOJVRQZWQC-LWBAHGMJSA-N

> <FORMULA>
C17H25NO3

> <MOLECULAR_WEIGHT>
291.391

> <EXACT_MASS>
291.183443669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.39570240805178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,15R)-15-methyl-16-(propan-2-yl)-3,14-dioxa-11-azapentacyclo[7.5.1.1^{2,5}.0^{1,11}.0^{6,15}]hexadecan-4-one

> <JCHEM_LOGP>
2.6379369480000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.916741658203699

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
77.33830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,15R)-16-isopropyl-15-methyl-3,14-dioxa-11-azapentacyclo[7.5.1.1^{2,5}.0^{1,11}.0^{6,15}]hexadecan-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0325705 ((1r,15r)-16-isopropyl-15-methyl-3,14-dioxa-11-azapentacyclo[7.5.1.1²,⁵.0¹,¹¹.0⁶,¹⁵]hexadecan-4-one)
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PDB for NP0325705 ((1r,15r)-16-isopropyl-15-methyl-3,14-dioxa-11-azapentacyclo[7.5.1.1²,⁵.0¹,¹¹.0⁶,¹⁵]hexadecan-4-one)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       5.510   7.590   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.631   6.183   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.207   6.606   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.434   4.827   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.741   4.599   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.002   6.078   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.720   7.024   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.654   5.935   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.036   4.025   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.679   2.321   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.098   2.977   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.244   1.970   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.598   0.567   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.059   0.741   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.859  -0.268   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.558   0.581   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.993   0.652   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.648   2.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.986   3.102   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.079   2.060   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.490   3.503   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   14   20                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    5   20                                                  
CONECT   20   19   16   10   21                                             
CONECT   21   20                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   50    0
END

Download
3D PDB for NP0325705 ((1r,15r)-16-isopropyl-15-methyl-3,14-dioxa-11-azapentacyclo[7.5.1.1²,⁵.0¹,¹¹.0⁶,¹⁵]hexadecan-4-one)
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SMILES for NP0325705 ((1r,15r)-16-isopropyl-15-methyl-3,14-dioxa-11-azapentacyclo[7.5.1.1²,⁵.0¹,¹¹.0⁶,¹⁵]hexadecan-4-one)
CC(C)C1C2OC(=O)C1C1CCC3CN4CCO[C@]24[C@]13C
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INCHI for NP0325705 ((1r,15r)-16-isopropyl-15-methyl-3,14-dioxa-11-azapentacyclo[7.5.1.1²,⁵.0¹,¹¹.0⁶,¹⁵]hexadecan-4-one)
InChI=1S/C17H25NO3/c1-9(2)12-13-11-5-4-10-8-18-6-7-20-17(18,16(10,11)3)14(12)21-15(13)19/h9-14H,4-8H2,1-3H3/t10?,11?,12?,13?,14?,16-,17-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H25NO3
Average Mass291.3910 Da
Monoisotopic Mass291.18344 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
CC(C)C1C2OC(=O)C1C1CCC3CN4CCO[C@]24[C@]13C
InChI Identifier
InChI=1S/C17H25NO3/c1-9(2)12-13-11-5-4-10-8-18-6-7-20-17(18,16(10,11)3)14(12)21-15(13)19/h9-14H,4-8H2,1-3H3/t10?,11?,12?,13?,14?,16-,17-/m0/s1
InChI KeyCCEAFOJVRQZWQC-LWBAHGMJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Dendrobium nobileLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIndoles and derivatives  
Sub ClassNot Available
Direct ParentIndoles and derivatives  
Alternative Parents
Substituents
  • Indole or derivatives
    • 

  • Caprolactone
    • 

  • Oxepane
    • 

  • Gamma butyrolactone
    • 

  • N-alkylpyrrolidine
    • 

  • Pyrrolidine
    • 

  • Oxolane
    • 

  • Oxazolidine
    • 

  • Carboxylic acid ester
    • 

  • Hemiaminal
    • 

  • Lactone
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4475572  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5316539  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]