NP-MRD: Showing NP-Card for [(1s,2r,5s,6s,9s,10s,13r,14r)-2,14-dimethyl-13-[(2r)-6-methylheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl]methyl acetate (NP0289209)

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Record Information

Version

2.0

Created at

2022-09-09 19:17:03 UTC

Updated at

2022-09-09 19:17:03 UTC

NP-MRD ID

NP0289209

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,2r,5s,6s,9s,10s,13r,14r)-2,14-dimethyl-13-[(2r)-6-methylheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl]methyl acetate

Description

[(1S,2R,5S,6S,9S,10S,13R,14R)-2,14-dimethyl-13-[(2R)-6-methylheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]Hexadecan-5-yl]methyl acetate belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton. [(1s,2r,5s,6s,9s,10s,13r,14r)-2,14-dimethyl-13-[(2r)-6-methylheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl]methyl acetate is found in Axinella verrucosa. Based on a literature review very few articles have been published on [(1S,2R,5S,6S,9S,10S,13R,14R)-2,14-dimethyl-13-[(2R)-6-methylheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]Hexadecan-5-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092221172D          

 31 34  0  0  1  0            999 V2000
   -1.4192    8.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    8.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336    7.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047    7.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7634    6.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    6.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    5.4514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7235    5.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0960    5.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4560    5.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1579    4.6668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  9 15  1  0  0  0  0
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 18 19  1  1  0  0  0
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 14 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
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 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309092221172D          

 31 34  0  0  1  0            999 V2000
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  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289209

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](COC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)24-12-13-26-23-10-11-25-22(18-31-21(4)30)14-16-29(25,6)27(23)15-17-28(24,26)5/h19-20,22-27H,7-18H2,1-6H3/t20-,22-,23+,24-,25+,26+,27+,28-,29+/m1/s1

> <INCHI_KEY>
CUUHEFWRRSDZBR-MYHAIKEGSA-N

> <FORMULA>
C29H50O2

> <MOLECULAR_WEIGHT>
430.717

> <EXACT_MASS>
430.38108085

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.58852407956802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,5S,6S,9S,10S,13R,14R)-2,14-dimethyl-13-[(2R)-6-methylheptan-2-yl]tetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadecan-5-yl]methyl acetate

> <JCHEM_LOGP>
7.830037994000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.994440225181859

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
129.04779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,5S,6S,9S,10S,13R,14R)-2,14-dimethyl-13-[(2R)-6-methylheptan-2-yl]tetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadecan-5-yl]methyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.649  16.648   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.649  15.108   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.983  14.338   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.315  14.338   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.315  12.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.018  12.028   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.425  12.654   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.456  11.510   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.686  10.176   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.217  10.015   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.179  10.496   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.851   9.352   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.375   7.887   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.131   7.567   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.161   8.711   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.668   8.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.144   6.927   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.113   5.782   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.578   5.306   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.607   6.102   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.837   4.769   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.867   3.624   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.274   4.251   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.608   3.481   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.608   1.941   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.942   4.251   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.275   3.481   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.609   4.251   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.943   3.481   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.276   4.251   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.943   1.941   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   23                                             
CONECT   19   18                                                            
CONECT   20   18   14   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Value	Source
[(1S,2R,5S,6S,9S,10S,13R,14R)-2,14-Dimethyl-13-[(2R)-6-methylheptan-2-yl]tetracyclo[7.7.0.0,.0,]hexadecan-5-yl]methyl acetic acid	Generator

Chemical Formula

C₂₉H₅₀O₂

Average Mass

430.7170 Da

Monoisotopic Mass

430.38108 Da

IUPAC Name

[(1S,2R,5S,6S,9S,10S,13R,14R)-2,14-dimethyl-13-[(2R)-6-methylheptan-2-yl]tetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadecan-5-yl]methyl acetate

Traditional Name

[(1S,2R,5S,6S,9S,10S,13R,14R)-2,14-dimethyl-13-[(2R)-6-methylheptan-2-yl]tetracyclo[7.7.0.0^{2,6}.0^{10,14}]hexadecan-5-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@@H](COC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)24-12-13-26-23-10-11-25-22(18-31-21(4)30)14-16-29(25,6)27(23)15-17-28(24,26)5/h19-20,22-27H,7-18H2,1-6H3/t20-,22-,23+,24-,25+,26+,27+,28-,29+/m1/s1

InChI Key

CUUHEFWRRSDZBR-MYHAIKEGSA-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
Axinella verrucosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholestane steroids

Alternative Parents

Substituents

Cholestane-skeleton
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	7.83	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	129.05 m³·mol⁻¹	ChemAxon
Polarizability	55.59 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

10236521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14186072

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1s,2r,5s,6s,9s,10s,13r,14r)-2,14-dimethyl-13-[(2r)-6-methylheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl]methyl acetate (NP0289209)

MOL for NP0289209 ([(1s,2r,5s,6s,9s,10s,13r,14r)-2,14-dimethyl-13-[(2r)-6-methylheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl]methyl acetate)

3D MOL for NP0289209 ([(1s,2r,5s,6s,9s,10s,13r,14r)-2,14-dimethyl-13-[(2r)-6-methylheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl]methyl acetate)

3D SDF for NP0289209 ([(1s,2r,5s,6s,9s,10s,13r,14r)-2,14-dimethyl-13-[(2r)-6-methylheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl]methyl acetate)

3D-SDF for NP0289209 ([(1s,2r,5s,6s,9s,10s,13r,14r)-2,14-dimethyl-13-[(2r)-6-methylheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl]methyl acetate)

PDB for NP0289209 ([(1s,2r,5s,6s,9s,10s,13r,14r)-2,14-dimethyl-13-[(2r)-6-methylheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl]methyl acetate)

3D PDB for NP0289209 ([(1s,2r,5s,6s,9s,10s,13r,14r)-2,14-dimethyl-13-[(2r)-6-methylheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl]methyl acetate)

SMILES for NP0289209 ([(1s,2r,5s,6s,9s,10s,13r,14r)-2,14-dimethyl-13-[(2r)-6-methylheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl]methyl acetate)

INCHI for NP0289209 ([(1s,2r,5s,6s,9s,10s,13r,14r)-2,14-dimethyl-13-[(2r)-6-methylheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl]methyl acetate)

Structure for NP0289209 ([(1s,2r,5s,6s,9s,10s,13r,14r)-2,14-dimethyl-13-[(2r)-6-methylheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl]methyl acetate)

3D Structure for NP0289209 ([(1s,2r,5s,6s,9s,10s,13r,14r)-2,14-dimethyl-13-[(2r)-6-methylheptan-2-yl]tetracyclo[7.7.0.0²,⁶.0¹⁰,¹⁴]hexadecan-5-yl]methyl acetate)