NP-MRD: Showing NP-Card for (1r,3ar,5as,6s,7s,9as,11ar)-1-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3a,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-ol (NP0301929)

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Record Information

Version

2.0

Created at

2022-09-10 15:10:13 UTC

Updated at

2022-09-10 15:10:14 UTC

NP-MRD ID

NP0301929

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3ar,5as,6s,7s,9as,11ar)-1-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3a,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-ol

Description

(2S,5S,6S,7S,11R,14R,15R)-14-[(2R,4E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-ol belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Based on a literature review very few articles have been published on (2S,5S,6S,7S,11R,14R,15R)-14-[(2R,4E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-ol.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309102217102D          

 32 35  0  0  1  0            999 V2000
    4.2763   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  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
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  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
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    5.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    6.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060    5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    6.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783    6.0978    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
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
  2 13  1  0  0  0  0
  7 13  1  0  0  0  0
 10 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  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 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
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 32  1  0  0  0  0
M  END


  Mrv1652309102217102D          

 32 35  0  0  1  0            999 V2000
    4.2763   -0.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  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
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  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
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    4.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    5.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033    6.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9060    5.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    6.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783    6.0978    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
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
  2 13  1  0  0  0  0
  7 13  1  0  0  0  0
 10 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  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 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
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 29  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301929

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C\C=C\C(C)(C)OO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O3/c1-19(9-8-15-26(3,4)32-31)21-12-17-29(7)24-11-10-22-20(2)25(30)14-16-27(22,5)23(24)13-18-28(21,29)6/h8,15,19-22,25,30-31H,9-14,16-18H2,1-7H3/b15-8+/t19-,20+,21-,22+,25+,27+,28-,29+/m1/s1

> <INCHI_KEY>
ZZPZKMYPOIZSRW-HRRPNDSYSA-N

> <FORMULA>
C29H48O3

> <MOLECULAR_WEIGHT>
444.7

> <EXACT_MASS>
444.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.03226577028016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,7S,11R,14R,15R)-14-[(2R,4E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <JCHEM_LOGP>
6.506457648

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.95724607023405

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.700085357565303

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0678610027200652

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
133.4455

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7S,11R,14R,15R)-14-[(2R,4E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       7.982  -0.054   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.977   7.735   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.397   9.162   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.342  10.377   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.126  11.323   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.558   9.432   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.287  11.593   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.813  11.383   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   13                                             
CONECT    8    7                                                            
CONECT    9    7   10   32                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    2    7                                                  
CONECT   14   10   15   16   29                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27                                                            
CONECT   29   18   14   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31    9                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O₃

Average Mass

444.7000 Da

Monoisotopic Mass

444.36035 Da

IUPAC Name

(2S,5S,6S,7S,11R,14R,15R)-14-[(2R,4E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

Traditional Name

(2S,5S,6S,7S,11R,14R,15R)-14-[(2R,4E)-6-hydroperoxy-6-methylhept-4-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

CAS Registry Number

Not Available

SMILES

C[C@H](C\C=C\C(C)(C)OO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3

InChI Identifier

InChI=1S/C29H48O3/c1-19(9-8-15-26(3,4)32-31)21-12-17-29(7)24-11-10-22-20(2)25(30)14-16-27(22,5)23(24)13-18-28(21,29)6/h8,15,19-22,25,30-31H,9-14,16-18H2,1-7H3/b15-8+/t19-,20+,21-,22+,25+,27+,28-,29+/m1/s1

InChI Key

ZZPZKMYPOIZSRW-HRRPNDSYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
14-alpha-methylsteroid
3-beta-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Hydroperoxide
Alkyl hydroperoxide
Peroxol
Organic oxygen compound
Hydrocarbon derivative
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	6.51	ChemAxon
pKa (Strongest Acidic)	11.7	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	133.45 m³·mol⁻¹	ChemAxon
Polarizability	55.03 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9918897

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11744193

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3ar,5as,6s,7s,9as,11ar)-1-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3a,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-ol (NP0301929)

MOL for NP0301929 ((1r,3ar,5as,6s,7s,9as,11ar)-1-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3a,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D MOL for NP0301929 ((1r,3ar,5as,6s,7s,9as,11ar)-1-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3a,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D SDF for NP0301929 ((1r,3ar,5as,6s,7s,9as,11ar)-1-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3a,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D-SDF for NP0301929 ((1r,3ar,5as,6s,7s,9as,11ar)-1-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3a,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-ol)

PDB for NP0301929 ((1r,3ar,5as,6s,7s,9as,11ar)-1-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3a,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D PDB for NP0301929 ((1r,3ar,5as,6s,7s,9as,11ar)-1-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3a,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-ol)

SMILES for NP0301929 ((1r,3ar,5as,6s,7s,9as,11ar)-1-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3a,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-ol)

INCHI for NP0301929 ((1r,3ar,5as,6s,7s,9as,11ar)-1-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3a,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-ol)

Structure for NP0301929 ((1r,3ar,5as,6s,7s,9as,11ar)-1-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3a,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D Structure for NP0301929 ((1r,3ar,5as,6s,7s,9as,11ar)-1-[(2r,4e)-6-hydroperoxy-6-methylhept-4-en-2-yl]-3a,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-ol)