NP-MRD: Showing NP-Card for [(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r,3e,5r)-4,5,6-trimethylhept-3-en-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid (NP0190503)

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Record Information

Version

2.0

Created at

2022-09-04 07:11:23 UTC

Updated at

2022-09-04 07:11:23 UTC

NP-MRD ID

NP0190503

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r,3e,5r)-4,5,6-trimethylhept-3-en-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid

Description

Hymenosulfate belongs to the class of organic compounds known as gorgostanes and derivatives. These are steroids containing a gorgostane moiety, which a skeleton characterized by the presence. Based on a literature review very few articles have been published on Hymenosulfate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209112D          

 34 37  0  0  1  0            999 V2000
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 30 31  1  6  0  0  0
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 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042209112D          

 34 37  0  0  1  0            999 V2000
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    2.1710   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537   -5.8590    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
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  9 28  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  1  0  0  0
  2 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0190503

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](C)C(\C)=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O4S/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(33-34(30,31)32)12-14-28(22,6)27(24)13-15-29(25,26)7/h8,16,18,20-21,23-27H,9-15,17H2,1-7H3,(H,30,31,32)/b19-16+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
JFPMYQBPAWZEIT-UCUGPCMVSA-N

> <FORMULA>
C29H48O4S

> <MOLECULAR_WEIGHT>
492.76

> <EXACT_MASS>
492.3273312

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.312752109927374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,3E,5R)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
7.336333510000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3632758118093493

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
140.55549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,3E,5R)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.892  -8.295   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      17.355  -4.248   0.000  0.00  0.00           S+0
HETATM   18  O   UNK     0      18.348  -5.425   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      18.532  -3.255   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      16.178  -5.241   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.998  -9.932   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.523 -10.142   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.053 -11.147   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.633 -12.574   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.527 -10.937   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   28                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   15   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   13   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   10   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    9    6   29                                             
CONECT   29   28                                                            
CONECT   30    2   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

View in JSmol

Synonyms

Value	Source
Hymenosulfuric acid	Generator
Hymenosulphate	Generator
Hymenosulphuric acid	Generator

Chemical Formula

C₂₉H₄₈O₄S

Average Mass

492.7600 Da

Monoisotopic Mass

492.32733 Da

IUPAC Name

[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,3E,5R)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

Traditional Name

[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R,3E,5R)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](C)C(\C)=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C29H48O4S/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(33-34(30,31)32)12-14-28(22,6)27(24)13-15-29(25,26)7/h8,16,18,20-21,23-27H,9-15,17H2,1-7H3,(H,30,31,32)/b19-16+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChI Key

JFPMYQBPAWZEIT-UCUGPCMVSA-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 gorgostanes and derivatives. These are steroids containing a gorgostane moiety, which a skeleton characterized by the presence.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Gorgostanes and derivatives

Direct Parent

Gorgostanes and derivatives

Alternative Parents

Substituents

Gorgostane-skeleton
Sulfated steroid skeleton
Delta-5-steroid
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic sulfuric acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	7.34	ChemAxon
pKa (Strongest Acidic)	-1.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.56 m³·mol⁻¹	ChemAxon
Polarizability	59.31 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	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

78443598

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588344

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r,3e,5r)-4,5,6-trimethylhept-3-en-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid (NP0190503)

MOL for NP0190503 ([(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r,3e,5r)-4,5,6-trimethylhept-3-en-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D MOL for NP0190503 ([(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r,3e,5r)-4,5,6-trimethylhept-3-en-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D SDF for NP0190503 ([(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r,3e,5r)-4,5,6-trimethylhept-3-en-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D-SDF for NP0190503 ([(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r,3e,5r)-4,5,6-trimethylhept-3-en-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

PDB for NP0190503 ([(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r,3e,5r)-4,5,6-trimethylhept-3-en-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D PDB for NP0190503 ([(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r,3e,5r)-4,5,6-trimethylhept-3-en-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

SMILES for NP0190503 ([(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r,3e,5r)-4,5,6-trimethylhept-3-en-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

INCHI for NP0190503 ([(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r,3e,5r)-4,5,6-trimethylhept-3-en-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

Structure for NP0190503 ([(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r,3e,5r)-4,5,6-trimethylhept-3-en-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)

3D Structure for NP0190503 ([(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r,3e,5r)-4,5,6-trimethylhept-3-en-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxidanesulfonic acid)