NP-MRD: Showing NP-Card for 1-(5,6-dimethylhept-3-en-2-yl)-5,5a,7,8,9b-pentahydroxy-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-10-yl acetate (NP0257609)

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Record Information

Version

2.0

Created at

2022-09-07 22:46:56 UTC

Updated at

2022-09-07 22:46:56 UTC

NP-MRD ID

NP0257609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(5,6-dimethylhept-3-en-2-yl)-5,5a,7,8,9b-pentahydroxy-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-10-yl acetate

Description

14-(5,6-Dimethylhept-3-en-2-yl)-1,4,5,7,8-pentahydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-17-yl acetate belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. 1-(5,6-dimethylhept-3-en-2-yl)-5,5a,7,8,9b-pentahydroxy-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-10-yl acetate is found in Dysidea etheria. Based on a literature review very few articles have been published on 14-(5,6-dimethylhept-3-en-2-yl)-1,4,5,7,8-pentahydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-17-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082200462D          

 38 41  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1652309082200462D          

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    1.4338   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -2.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3056   -1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -0.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898   -0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766   -3.0487    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 22 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)C=CC(C)C1CCC2C3=CC(O)C4(O)CC(O)C(O)CC4(CO)C3(O)C(CC12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O8/c1-16(2)17(3)7-8-18(4)20-9-10-21-22-11-25(35)29(36)13-24(34)23(33)12-28(29,15-31)30(22,37)26(38-19(5)32)14-27(20,21)6/h7-8,11,16-18,20-21,23-26,31,33-37H,9-10,12-15H2,1-6H3

> <INCHI_KEY>
VOACOSSWSCQWBK-UHFFFAOYSA-N

> <FORMULA>
C30H48O8

> <MOLECULAR_WEIGHT>
536.706

> <EXACT_MASS>
536.334918506

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
59.44633034267255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dimethylhept-3-en-2-yl)-1,4,5,7,8-pentahydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-17-yl acetate

> <JCHEM_LOGP>
0.8940512870000017

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.18109999484885

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.536309272328708

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8385742724807947

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
143.99699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14-(5,6-dimethylhept-3-en-2-yl)-1,4,5,7,8-pentahydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-17-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       8.729  -8.500   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.245  -8.229   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.238  -9.406   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.595  -6.083   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       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.676  -4.226   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.151  -4.015   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.571  -2.589   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.955  -2.378   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.516  -1.373   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.868   0.190   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.861  -0.987   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.410  -5.691   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   12                                             
CONECT    8    7                                                            
CONECT    9    7   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    9   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   34                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   26   35   37                                             
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   22    5   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Value	Source
14-(5,6-Dimethylhept-3-en-2-yl)-1,4,5,7,8-pentahydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0,.0,]heptadec-9-en-17-yl acetic acid	Generator

Chemical Formula

C₃₀H₄₈O₈

Average Mass

536.7060 Da

Monoisotopic Mass

536.33492 Da

IUPAC Name

14-(5,6-dimethylhept-3-en-2-yl)-1,4,5,7,8-pentahydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-17-yl acetate

Traditional Name

14-(5,6-dimethylhept-3-en-2-yl)-1,4,5,7,8-pentahydroxy-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-17-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)C(C)C=CC(C)C1CCC2C3=CC(O)C4(O)CC(O)C(O)CC4(CO)C3(O)C(CC12C)OC(C)=O

InChI Identifier

InChI=1S/C30H48O8/c1-16(2)17(3)7-8-18(4)20-9-10-21-22-11-25(35)29(36)13-24(34)23(33)12-28(29,15-31)30(22,37)26(38-19(5)32)14-27(20,21)6/h7-8,11,16-18,20-21,23-26,31,33-37H,9-10,12-15H2,1-6H3

InChI Key

VOACOSSWSCQWBK-UHFFFAOYSA-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
Dysidea etheria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Steroid ester
19-hydroxysteroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
2-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
5-hydroxysteroid
Delta-7-steroid
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
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	0.89	ChemAxon
pKa (Strongest Acidic)	12.54	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	144 m³·mol⁻¹	ChemAxon
Polarizability	59.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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

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

73801642

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(5,6-dimethylhept-3-en-2-yl)-5,5a,7,8,9b-pentahydroxy-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-10-yl acetate (NP0257609)

MOL for NP0257609 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a,7,8,9b-pentahydroxy-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-10-yl acetate)

3D MOL for NP0257609 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a,7,8,9b-pentahydroxy-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-10-yl acetate)

3D SDF for NP0257609 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a,7,8,9b-pentahydroxy-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-10-yl acetate)

3D-SDF for NP0257609 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a,7,8,9b-pentahydroxy-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-10-yl acetate)

PDB for NP0257609 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a,7,8,9b-pentahydroxy-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-10-yl acetate)

3D PDB for NP0257609 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a,7,8,9b-pentahydroxy-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-10-yl acetate)

SMILES for NP0257609 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a,7,8,9b-pentahydroxy-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-10-yl acetate)

INCHI for NP0257609 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a,7,8,9b-pentahydroxy-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-10-yl acetate)

Structure for NP0257609 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a,7,8,9b-pentahydroxy-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-10-yl acetate)

3D Structure for NP0257609 (1-(5,6-dimethylhept-3-en-2-yl)-5,5a,7,8,9b-pentahydroxy-9a-(hydroxymethyl)-11a-methyl-1h,2h,3h,3ah,5h,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-10-yl acetate)