NP-MRD: Showing NP-Card for (1r,3s,3ar,4r,5ar,9as,11ar)-3-hydroxy-1-[(2r)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-one (NP0272612)

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Record Information

Version

2.0

Created at

2022-09-08 19:17:34 UTC

Updated at

2022-09-08 19:17:34 UTC

NP-MRD ID

NP0272612

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,3ar,4r,5ar,9as,11ar)-3-hydroxy-1-[(2r)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-one

Description

Ganoderiol I belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Ganoderiol I.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1652309082221172D          

 36 39  0  0  1  0            999 V2000
    1.5884   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    0.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7064    5.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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  5 13  1  0  0  0  0
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  3 16  1  0  0  0  0
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 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
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 22 33  1  0  0  0  0
 17 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
 15 36  1  0  0  0  0
M  END

     RDKit          3D

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M  END

  Mrv1652309082221172D          

 36 39  0  0  1  0            999 V2000
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   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    3.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6391    2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    5.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 22 33  1  0  0  0  0
 17 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
 15 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272612

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)C2=C1[C@]1(C)[C@@H](O)C[C@H]([C@H](C)CCC=C(CO)CO)[C@@]1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O5/c1-19(9-8-10-20(17-32)18-33)22-15-26(35)31(6)27-21(11-14-30(22,31)5)29(4)13-12-25(34)28(2,3)24(29)16-23(27)36-7/h10,19,22-24,26,32-33,35H,8-9,11-18H2,1-7H3/t19-,22-,23-,24+,26+,29-,30-,31+/m1/s1

> <INCHI_KEY>
SQJBJGSQYVYNPM-LROVZANASA-N

> <FORMULA>
C31H50O5

> <MOLECULAR_WEIGHT>
502.736

> <EXACT_MASS>
502.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.035011770457515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,7R,9R,11R,12S,14R,15R)-12-hydroxy-14-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

> <JCHEM_LOGP>
3.8901622829999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.961769735922715

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.396459198381674

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7562798237040758

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
145.05399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,7R,9R,11R,12S,14R,15R)-12-hydroxy-14-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

> <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       2.965  -1.866   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.442  -0.418   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.929  -0.051   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.791   0.621   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.230  -0.006   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.609   5.887   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.554   7.103   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.079   6.893   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.660   5.466   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.973   8.530   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.919   9.745   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    5   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16   36                                                  
CONECT   16   15    3   17                                                  
CONECT   17   16   18   19   33                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31                                                            
CONECT   33   22   17   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   15                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀O₅

Average Mass

502.7360 Da

Monoisotopic Mass

502.36582 Da

IUPAC Name

(2S,7R,9R,11R,12S,14R,15R)-12-hydroxy-14-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

Traditional Name

(2S,7R,9R,11R,12S,14R,15R)-12-hydroxy-14-[(2R)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)C2=C1[C@]1(C)[C@@H](O)C[C@H]([C@H](C)CCC=C(CO)CO)[C@@]1(C)CC2

InChI Identifier

InChI=1S/C31H50O5/c1-19(9-8-10-20(17-32)18-33)22-15-26(35)31(6)27-21(11-14-30(22,31)5)29(4)13-12-25(34)28(2,3)24(29)16-23(27)36-7/h10,19,22-24,26,32-33,35H,8-9,11-18H2,1-7H3/t19-,22-,23-,24+,26+,29-,30-,31+/m1/s1

InChI Key

SQJBJGSQYVYNPM-LROVZANASA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
26-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
3-oxosteroid
14-alpha-methylsteroid
15-hydroxysteroid
Hydroxysteroid
Oxosteroid
3-oxo-5-alpha-steroid
Steroid
Fatty alcohol
Fatty acyl
Cyclic alcohol
Cyclic ketone
Ketone
Secondary alcohol
Dialkyl ether
Ether
Organic oxide
Carbonyl group
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Alcohol
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	3.89	ChemAxon
pKa (Strongest Acidic)	14.4	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.05 m³·mol⁻¹	ChemAxon
Polarizability	60.04 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

C00023865

Chemspider ID

78437775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15602271

PDB ID

Not Available

ChEBI ID

171931

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,3ar,4r,5ar,9as,11ar)-3-hydroxy-1-[(2r)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-one (NP0272612)

MOL for NP0272612 ((1r,3s,3ar,4r,5ar,9as,11ar)-3-hydroxy-1-[(2r)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-one)

3D MOL for NP0272612 ((1r,3s,3ar,4r,5ar,9as,11ar)-3-hydroxy-1-[(2r)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-one)

3D SDF for NP0272612 ((1r,3s,3ar,4r,5ar,9as,11ar)-3-hydroxy-1-[(2r)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-one)

3D-SDF for NP0272612 ((1r,3s,3ar,4r,5ar,9as,11ar)-3-hydroxy-1-[(2r)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-one)

PDB for NP0272612 ((1r,3s,3ar,4r,5ar,9as,11ar)-3-hydroxy-1-[(2r)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-one)

3D PDB for NP0272612 ((1r,3s,3ar,4r,5ar,9as,11ar)-3-hydroxy-1-[(2r)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-one)

SMILES for NP0272612 ((1r,3s,3ar,4r,5ar,9as,11ar)-3-hydroxy-1-[(2r)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-one)

INCHI for NP0272612 ((1r,3s,3ar,4r,5ar,9as,11ar)-3-hydroxy-1-[(2r)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-one)

Structure for NP0272612 ((1r,3s,3ar,4r,5ar,9as,11ar)-3-hydroxy-1-[(2r)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-one)

3D Structure for NP0272612 ((1r,3s,3ar,4r,5ar,9as,11ar)-3-hydroxy-1-[(2r)-7-hydroxy-6-(hydroxymethyl)hept-5-en-2-yl]-4-methoxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-one)