NP-MRD: Showing NP-Card for (1r,2r,3s,3as,3bs,5s,5as,6r,7s,9as,9br,11ar)-1-[(2r,5s,6s)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol (NP0314585)

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Record Information

Version

2.0

Created at

2022-09-11 12:45:39 UTC

Updated at

2022-09-11 12:45:39 UTC

NP-MRD ID

NP0314585

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3s,3as,3bs,5s,5as,6r,7s,9as,9br,11ar)-1-[(2r,5s,6s)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol

Description

(24S,25S)-5alpha-Stigmastane-3beta,4beta,6alpha,8,15beta,16beta,26-heptaol, also known as (24S,25S)-5α-stigmastane-3β,4β,6α,8,15β,16β,26-heptaol, belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. (1r,2r,3s,3as,3bs,5s,5as,6r,7s,9as,9br,11ar)-1-[(2r,5s,6s)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol is found in Eurybia conspicua. Based on a literature review very few articles have been published on (24S,25S)-5alpha-Stigmastane-3beta,4beta,6alpha,8,15beta,16beta,26-heptaol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112214452D          

 36 39  0  0  1  0            999 V2000
    7.6879   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3 33  1  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112214452D          

 36 39  0  0  1  0            999 V2000
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    0.6438   -2.7787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0918   -3.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.9941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9701   -2.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4930   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.5525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2999   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.8955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9749   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.8186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6879   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 31  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  1  0  0  0
  3 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314585

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](CC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@H](O)[C@@H]3[C@@H](O)C[C@@]21O)[C@H](C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C29H52O7/c1-6-17(16(3)14-30)8-7-15(2)21-24(34)25(35)26-28(21,5)12-10-20-27(4)11-9-18(31)23(33)22(27)19(32)13-29(20,26)36/h15-26,30-36H,6-14H2,1-5H3/t15-,16-,17+,18+,19+,20-,21+,22+,23+,24-,25-,26-,27-,28-,29+/m1/s1

> <INCHI_KEY>
FPSMKNJLMCVHAE-PLWYBXIMSA-N

> <FORMULA>
C29H52O7

> <MOLECULAR_WEIGHT>
512.728

> <EXACT_MASS>
512.371304014

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
59.133387019554476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,6R,7S,8S,10S,11S,12S,13R,14R,15R)-14-[(2R,5S,6S)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,10,12,13-hexol

> <JCHEM_LOGP>
0.9750142616666675

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.761166383949476

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.259620633321934

> <JCHEM_PKA_STRONGEST_BASIC>
-1.625898248702724

> <JCHEM_POLAR_SURFACE_AREA>
141.61

> <JCHEM_REFRACTIVITY>
137.9627

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6R,7S,8S,10S,11S,12S,13R,14R,15R)-14-[(2R,5S,6S)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,10,12,13-hexol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      14.351  -6.475   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.017  -5.705   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.017  -4.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.016  -3.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.682  -4.165   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.521  -5.696   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.666  -6.727   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.015  -6.016   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.389  -7.423   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.245  -4.683   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.739  -4.363   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.215  -5.827   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.708  -5.507   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.202  -5.187   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.171  -6.331   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.726  -3.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.780  -3.402   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.811  -4.546   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.256  -1.937   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.763  -1.617   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.226  -0.793   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.281  -1.113   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.756  -2.578   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.787  -1.433   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.263  -2.898   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.293  -1.754   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.800  -2.074   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.275  -3.538   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.420  -2.508   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.351  -3.395   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.351  -1.855   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.684  -4.165   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      17.018  -3.395   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   31                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   31                                                  
CONECT   14   13   15   16   28                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   19   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   14   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   13    8   32                                             
CONECT   32   31                                                            
CONECT   33    3   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Value	Source
(24S,25S)-5a-Stigmastane-3b,4b,6a,8,15b,16b,26-heptaol	Generator
(24S,25S)-5Α-stigmastane-3β,4β,6α,8,15β,16β,26-heptaol	Generator

Chemical Formula

C₂₉H₅₂O₇

Average Mass

512.7280 Da

Monoisotopic Mass

512.37130 Da

IUPAC Name

(1R,2S,5S,6R,7S,8S,10S,11S,12S,13R,14R,15R)-14-[(2R,5S,6S)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,10,12,13-hexol

Traditional Name

(1R,2S,5S,6R,7S,8S,10S,11S,12S,13R,14R,15R)-14-[(2R,5S,6S)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,10,12,13-hexol

CAS Registry Number

Not Available

SMILES

CC[C@@H](CC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@H](O)[C@@H]3[C@@H](O)C[C@@]21O)[C@H](C)CO

InChI Identifier

InChI=1S/C29H52O7/c1-6-17(16(3)14-30)8-7-15(2)21-24(34)25(35)26-28(21,5)12-10-20-27(4)11-9-18(31)23(33)22(27)19(32)13-29(20,26)36/h15-26,30-36H,6-14H2,1-5H3/t15-,16-,17+,18+,19+,20-,21+,22+,23+,24-,25-,26-,27-,28-,29+/m1/s1

InChI Key

FPSMKNJLMCVHAE-PLWYBXIMSA-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
Eurybia conspicua	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Stigmastane-skeleton
Triterpenoid
Hexahydroxy bile acid, alcohol, or derivatives
26-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
16-beta-hydroxysteroid
3-beta-hydroxysteroid
16-hydroxysteroid
3-hydroxysteroid
4-hydroxysteroid
6-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Fatty alcohol
Fatty acyl
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Polyol
Organooxygen compound
Primary alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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	0.98	ChemAxon
pKa (Strongest Acidic)	13.26	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	141.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	137.96 m³·mol⁻¹	ChemAxon
Polarizability	59.13 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

29216948

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102330022

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3s,3as,3bs,5s,5as,6r,7s,9as,9br,11ar)-1-[(2r,5s,6s)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol (NP0314585)

MOL for NP0314585 ((1r,2r,3s,3as,3bs,5s,5as,6r,7s,9as,9br,11ar)-1-[(2r,5s,6s)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

3D MOL for NP0314585 ((1r,2r,3s,3as,3bs,5s,5as,6r,7s,9as,9br,11ar)-1-[(2r,5s,6s)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

3D SDF for NP0314585 ((1r,2r,3s,3as,3bs,5s,5as,6r,7s,9as,9br,11ar)-1-[(2r,5s,6s)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

3D-SDF for NP0314585 ((1r,2r,3s,3as,3bs,5s,5as,6r,7s,9as,9br,11ar)-1-[(2r,5s,6s)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

PDB for NP0314585 ((1r,2r,3s,3as,3bs,5s,5as,6r,7s,9as,9br,11ar)-1-[(2r,5s,6s)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

3D PDB for NP0314585 ((1r,2r,3s,3as,3bs,5s,5as,6r,7s,9as,9br,11ar)-1-[(2r,5s,6s)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

SMILES for NP0314585 ((1r,2r,3s,3as,3bs,5s,5as,6r,7s,9as,9br,11ar)-1-[(2r,5s,6s)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

INCHI for NP0314585 ((1r,2r,3s,3as,3bs,5s,5as,6r,7s,9as,9br,11ar)-1-[(2r,5s,6s)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

Structure for NP0314585 ((1r,2r,3s,3as,3bs,5s,5as,6r,7s,9as,9br,11ar)-1-[(2r,5s,6s)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)

3D Structure for NP0314585 ((1r,2r,3s,3as,3bs,5s,5as,6r,7s,9as,9br,11ar)-1-[(2r,5s,6s)-5-ethyl-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-2,3,3b,5,6,7-hexol)