NP-MRD: Showing NP-Card for (1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol (NP0272097)

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Record Information

Version

2.0

Created at

2022-09-08 18:36:10 UTC

Updated at

2022-09-08 18:36:10 UTC

NP-MRD ID

NP0272097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Clerosterol 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. Thus, clerosterol is considered to be a sterol. (1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol is found in Ajuga reptans, Aplysina fistularis, Aureoumbra lagunensis, Balanophora harlandii, Carthamus tinctorius, Cladophora vagabunda, Clerodendrum bungei, Clerodendrum chinense, Clerodendrum colebrookianum, Clerodendrum cyrtophyllum, Clerodendrum fragrans, Clerodendrum mandarinorum, Clerodendrum splendens, Clerodendrum wallichii, Codium arabicum, Codium decorticatum, Coffea humilis, Combretum indicum, Cribrochalina vasculum, Cucurbita maxima, Cucurbita pepo, Dioscorea polystachya, Dragmacidon lunaecharta, Eryngium foetidum, Kalanchoe petitiana, Kalanchoe pinnata, Laggera alata, Momordica charantia, Nicotiana tabacum, Panax quinquefolius, Phaseolus vulgaris, Polypodium formosanum, Prunus zippeliana, Strychnos spinosa, Symphoricarpos albus, Teucrium fruticans, Volkameria inermis, Wrightia tinctoria and Zea mays. (1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol was first documented in 2014 (PMID: 25857158). Based on a literature review a small amount of articles have been published on Clerosterol (PMID: 29526869) (PMID: 28964371) (PMID: 28423482).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082220362D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309082220362D          

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  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  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0272097

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1

> <INCHI_KEY>
GHGKPLPBPGYSOO-FBZNIEFRSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.288991494782074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
7.496830980999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20428950550382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3972437702926293

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.5436

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
1

$$$$

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       9.207  -1.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.747  -1.294   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.517  -2.627   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.517   0.040   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.747   1.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.517   2.707   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.057   0.040   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.827   1.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.367   1.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.137   2.707   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.137   0.040   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.668  -0.121   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.989  -1.627   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.655  -2.397   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.335  -3.904   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.479  -4.934   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.159  -6.441   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.694  -6.916   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.374  -8.423   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.910  -8.899   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.589 -10.405   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.765  -7.868   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.085  -6.362   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.550  -5.886   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.405  -4.856   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.870  -4.380   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.726  -3.349   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.046  -1.843   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.510  -1.367   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.480  -0.222   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   29                                                  
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   18   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   15   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   14   11   30                                             
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₈O

Average Mass

412.7020 Da

Monoisotopic Mass

412.37052 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1

InChI Key

GHGKPLPBPGYSOO-FBZNIEFRSA-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
Ajuga reptans	LOTUS Database	35616633
Aplysina fistularis	LOTUS Database	35616633
Aureoumbra lagunensis	LOTUS Database	35616633
Balanophora harlandii	LOTUS Database	35616633
Carthamus tinctorius	LOTUS Database	35616633
Cladophora vagabunda	LOTUS Database	35616633
Clerodendrum bungei	LOTUS Database	35616633
Clerodendrum chinense	LOTUS Database	35616633
Clerodendrum colebrookianum	LOTUS Database	35616633
Clerodendrum cyrtophyllum	LOTUS Database	35616633
Clerodendrum fragrans	LOTUS Database	35616633
Clerodendrum mandarinorum	LOTUS Database	35616633
Clerodendrum splendens	LOTUS Database	35616633
Clerodendrum wallichii	LOTUS Database	35616633
Codium arabicum	LOTUS Database	35616633
Codium decorticatum	LOTUS Database	35616633
Coffea humilis	LOTUS Database	35616633
Combretum indicum	LOTUS Database	35616633
Cribrochalina vasculum	LOTUS Database	35616633
Cucurbita maxima	LOTUS Database	35616633
Cucurbita pepo	LOTUS Database	35616633
Dioscorea polystachya	LOTUS Database	35616633
Dragmacidon lunaecharta	LOTUS Database	35616633
Eryngium foetidum	LOTUS Database	35616633
Kalanchoe petitiana	LOTUS Database	35616633
Kalanchoe pinnata	LOTUS Database	35616633
Laggera alata	LOTUS Database	35616633
Momordica charantia	LOTUS Database	35616633
Nicotiana tabacum	LOTUS Database	35616633
Panax quinquefolius	LOTUS Database	35616633
Phaseolus vulgaris	LOTUS Database	35616633
Polypodium formosanum	LOTUS Database	35616633
Prunus zippeliana	LOTUS Database	35616633
Strychnos spinosa	LOTUS Database	35616633
Symphoricarpos albus	LOTUS Database	35616633
Teucrium fruticans	LOTUS Database	35616633
Volkameria inermis	LOTUS Database	35616633
Wrightia tinctoria	LOTUS Database	35616633
Zea mays	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

Triterpenoid
Stigmastane-skeleton
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Stigmasterols and C24-ethyl derivatives (LMST01040124 )

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	7.5	ChemAxon
pKa (Strongest Acidic)	18.2	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	129.54 m³·mol⁻¹	ChemAxon
Polarizability	53.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

C00033727

Chemspider ID

4446731

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283638

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Manai-Djebali H, Oueslati I, Martinez-Canas MA, Zarrouk M, Sanchez-Casas J: Improvement of the Sterol and Triacylglycerol Compositions of Chemlali Virgin Olive Oils through Controlled Crossing with Mediterranean Cultivars. J Oleo Sci. 2018 Apr 1;67(4):379-388. doi: 10.5650/jos.ess17105. Epub 2018 Mar 9. [PubMed:29526869 ]
Ammar S, Kelebek H, Zribi A, Abichou M, Selli S, Bouaziz M: LC-DAD/ESI-MS/MS characterization of phenolic constituents in Tunisian extra-virgin olive oils: Effect of olive leaves addition on chemical composition. Food Res Int. 2017 Oct;100(Pt 3):477-485. doi: 10.1016/j.foodres.2016.11.001. Epub 2016 Nov 5. [PubMed:28964371 ]
Zhao Y, Feng LM, Liu LJ, Zhang X, Zhao RZ: Clerosterol from vinegar-baked radix bupleuri modifies drug transport. Oncotarget. 2017 Mar 28;8(13):21351-21361. doi: 10.18632/oncotarget.15212. [PubMed:28423482 ]
Hu HJ, Liu Q, Yang YB, Yang L, Wang ZT: [Chemical constituents of Clerodendrum trichotomum Leaves]. Zhong Yao Cai. 2014 Sep;37(9):1590-3. [PubMed:25857158 ]
LOTUS database [Link]

Showing NP-Card for (1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol (NP0272097)

MOL for NP0272097 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D MOL for NP0272097 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D SDF for NP0272097 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D-SDF for NP0272097 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

PDB for NP0272097 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D PDB for NP0272097 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

SMILES for NP0272097 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

INCHI for NP0272097 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

Structure for NP0272097 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)

3D Structure for NP0272097 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-ol)