NP-MRD: Showing NP-Card for (2e)-6-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enal (NP0297048)

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Record Information

Version

2.0

Created at

2022-09-10 07:02:03 UTC

Updated at

2022-09-10 07:02:04 UTC

NP-MRD ID

NP0297048

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-6-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enal

Description

2,3,4,5,6-Pentachlorobenzyl alcohol, also known as 2,3,4,5,6-pentachlorobenzenemethanol, 9CI or blastin, belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. 2,3,4,5,6-Pentachlorobenzyl alcohol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241207542D          

 33 36  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv0541 02241207542D          

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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 25 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 32  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC\C=C(/C)C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9+

> <INCHI_KEY>
PIOYBULRRJNPSG-DJKKODMXSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.6844

> <EXACT_MASS>
454.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.3575318158045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
6.072465506333334

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.703576390394804

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.618725644141033

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7783655114238145

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
136.0297

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.497  -2.491   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.165  -3.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.830  -2.493   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.495  -3.261   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.967  -0.656   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.871   0.589   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.970   1.837   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.498   1.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.334   2.891   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.416   4.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.445   3.300   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.952   3.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.981   2.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.488   2.796   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.517   1.652   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.042   0.186   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.827   2.129   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.162   1.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.165  -0.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.830  -0.951   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.495  -0.181   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.336  -1.713   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.498   3.436   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.023   1.970   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.497   0.589   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.499  -0.951   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.829  -0.181   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.164  -0.951   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.166  -2.491   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.498  -3.261   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.820  -4.442   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.831  -3.261   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.841  -4.442   0.000  0.00  0.00           C+0
CONECT    1    2   26   32                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3                                                            
CONECT    5    6   21                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   17   21                                             
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    7   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15                                                            
CONECT   17    8   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20    3   19   21                                                  
CONECT   21    5    8   20   22                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   15   23                                                       
CONECT   25   26                                                            
CONECT   26    1   19   25   27                                             
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32    1   29   31   33                                             
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Value	Source
(2,3,4,5,6-Pentachlorophenyl)methanol	HMDB
2,3,4,5,6-Pentachloro-benzenemethanol	HMDB
2,3,4,5,6-Pentachloro-benzyl alcohol	HMDB
2,3,4,5,6-Pentachlorobenzenemethanol	HMDB
2,3,4,5,6-Pentachlorobenzenemethanol, 9ci	HMDB
Blastin	HMDB
(+)-Lucialdehyde C	HMDB
3-Hydroxy-7-oxolanosta-8,24-dien-26-al	HMDB
Lucialdehyde C	HMDB

Chemical Formula

C₃₀H₄₆O₃

Average Mass

454.6844 Da

Monoisotopic Mass

454.34470 Da

IUPAC Name

(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal

Traditional Name

(2E)-6-{5-hydroxy-2,6,6,11,15-pentamethyl-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-14-yl}-2-methylhept-2-enal

CAS Registry Number

Not Available

SMILES

CC(CC\C=C(/C)C=O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)21-11-16-30(7)26-22(12-15-29(21,30)6)28(5)14-13-25(33)27(3,4)24(28)17-23(26)32/h9,18,20-21,24-25,33H,8,10-17H2,1-7H3/b19-9+

InChI Key

PIOYBULRRJNPSG-DJKKODMXSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyl alcohols

Direct Parent

Benzyl alcohols

Alternative Parents

Substituents

Benzyl alcohol
Halobenzene
Chlorobenzene
Aryl halide
Aryl chloride
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Organochloride
Organohalogen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.16	ALOGPS
logP	6.07	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	19.62	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.03 m³·mol⁻¹	ChemAxon
Polarizability	55.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040450

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020203

KNApSAcK ID

Not Available

Chemspider ID

25717

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

27641

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-6-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enal (NP0297048)

MOL for NP0297048 ((2e)-6-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enal)

3D MOL for NP0297048 ((2e)-6-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enal)

3D SDF for NP0297048 ((2e)-6-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enal)

3D-SDF for NP0297048 ((2e)-6-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enal)

PDB for NP0297048 ((2e)-6-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enal)

3D PDB for NP0297048 ((2e)-6-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enal)

SMILES for NP0297048 ((2e)-6-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enal)

INCHI for NP0297048 ((2e)-6-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enal)

Structure for NP0297048 ((2e)-6-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enal)

3D Structure for NP0297048 ((2e)-6-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl}-2-methylhept-2-enal)