NP-MRD: Showing NP-Card for (1s,3ar,3bs,5as,7s,9as,9bs,11as)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl acetate (NP0294906)

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Record Information

Version

2.0

Created at

2022-09-10 03:39:21 UTC

Updated at

2022-09-10 03:39:21 UTC

NP-MRD ID

NP0294906

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3ar,3bs,5as,7s,9as,9bs,11as)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl acetate

Description

(1S,2S,5S,7S,10S,11R,14S,15S)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl acetate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. (1s,3ar,3bs,5as,7s,9as,9bs,11as)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl acetate is found in Mizuhopecten yessoensis. Based on a literature review very few articles have been published on (1S,2S,5S,7S,10S,11R,14S,15S)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102205392D          

 32 35  0  0  1  0            999 V2000
   -0.9237    8.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 31  1  0  0  0  0
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  5 32  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102205392D          

 32 35  0  0  1  0            999 V2000
   -0.9237    8.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4483    2.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    3.2691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1589    6.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  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  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 13 31  1  0  0  0  0
 17 31  1  0  0  0  0
 10 32  1  0  0  0  0
  5 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0294906

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h19-21,23-28H,8-18H2,1-7H3/t20-,21-,23+,24+,25-,26+,27-,28+,29+,30+/m1/s1

> <INCHI_KEY>
CVXQLNHSKSSFSQ-UIBFBHTMSA-N

> <FORMULA>
C30H52O2

> <MOLECULAR_WEIGHT>
444.744

> <EXACT_MASS>
444.396730914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
56.58249234566151

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10S,11R,14S,15S)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

> <JCHEM_LOGP>
8.246613018666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.002594146873043

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
133.46659999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10S,11R,14S,15S)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.724  16.355   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.248  14.890   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.279  13.746   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.258  14.570   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.734  13.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.240  12.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.716  11.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.686  10.176   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.192   9.856   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.179  10.496   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.851   9.352   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.375   7.887   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.131   7.567   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.161   8.711   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.668   8.391   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.144   6.927   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.113   5.782   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.578   5.306   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.274   4.251   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.608   3.481   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.608   1.941   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.942   4.251   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.275   3.481   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.609   4.251   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.609   5.791   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.943   3.481   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.276   4.251   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.943   1.941   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.867   3.624   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.837   4.769   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.607   6.102   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.297  11.961   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   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   14                                             
CONECT    9    8                                                            
CONECT   10    8   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   31                                             
CONECT   18   17                                                            
CONECT   19   17   20   29                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   19   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   13   17                                                  
CONECT   32   10    5                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,5S,7S,10S,11R,14S,15S)-14-[(2R,5R)-5,6-Dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl acetic acid	Generator

Chemical Formula

C₃₀H₅₂O₂

Average Mass

444.7440 Da

Monoisotopic Mass

444.39673 Da

IUPAC Name

(1S,2S,5S,7S,10S,11R,14S,15S)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

Traditional Name

(1S,2S,5S,7S,10S,11R,14S,15S)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H52O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h19-21,23-28H,8-18H2,1-7H3/t20-,21-,23+,24+,25-,26+,27-,28+,29+,30+/m1/s1

InChI Key

CVXQLNHSKSSFSQ-UIBFBHTMSA-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
Mizuhopecten yessoensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
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	8.25	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	7	ChemAxon
Refractivity	133.47 m³·mol⁻¹	ChemAxon
Polarizability	56.58 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

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

163007314

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3ar,3bs,5as,7s,9as,9bs,11as)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl acetate (NP0294906)

MOL for NP0294906 ((1s,3ar,3bs,5as,7s,9as,9bs,11as)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl acetate)

3D MOL for NP0294906 ((1s,3ar,3bs,5as,7s,9as,9bs,11as)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl acetate)

3D SDF for NP0294906 ((1s,3ar,3bs,5as,7s,9as,9bs,11as)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl acetate)

3D-SDF for NP0294906 ((1s,3ar,3bs,5as,7s,9as,9bs,11as)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl acetate)

PDB for NP0294906 ((1s,3ar,3bs,5as,7s,9as,9bs,11as)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl acetate)

3D PDB for NP0294906 ((1s,3ar,3bs,5as,7s,9as,9bs,11as)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl acetate)

SMILES for NP0294906 ((1s,3ar,3bs,5as,7s,9as,9bs,11as)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl acetate)

INCHI for NP0294906 ((1s,3ar,3bs,5as,7s,9as,9bs,11as)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl acetate)

Structure for NP0294906 ((1s,3ar,3bs,5as,7s,9as,9bs,11as)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl acetate)

3D Structure for NP0294906 ((1s,3ar,3bs,5as,7s,9as,9bs,11as)-1-[(2r,5r)-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl acetate)