NP-MRD: Showing NP-Card for (1r,3ar,5s,5as,6r,7s,9ar,9br,10r,11ar)-7-(acetyloxy)-5,10-dihydroxy-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate (NP0143364)

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Record Information

Version

2.0

Created at

2022-09-01 22:06:13 UTC

Updated at

2022-09-01 22:06:14 UTC

NP-MRD ID

NP0143364

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3ar,5s,5as,6r,7s,9ar,9br,10r,11ar)-7-(acetyloxy)-5,10-dihydroxy-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate

Description

Agosterol B belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. Based on a literature review very few articles have been published on Agosterol B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200062D          

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M  END

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M  END


  Mrv1652309022200062D          

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    1.8011    0.5546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6295    1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -0.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8810   -0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    0.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.0396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4685    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7540    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    2.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1830    3.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6119    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521   -2.6824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1028   -3.4670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -4.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2562   -3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943   -4.8647    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  1  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 10 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0143364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@H]4[C@@H](OC(C)=O)[C@H](CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O7/c1-16(2)8-11-23(34)17(3)21-9-10-22-20-14-24(35)28-29(38-19(5)33)26(37-18(4)32)12-13-30(28,6)27(20)25(36)15-31(21,22)7/h14,16-17,21-29,34-36H,8-13,15H2,1-7H3/t17-,21+,22-,23+,24-,25+,26-,27+,28-,29-,30+,31+/m0/s1

> <INCHI_KEY>
JUIWOPVQYVJTHL-WZFIDRELSA-N

> <FORMULA>
C31H50O7

> <MOLECULAR_WEIGHT>
534.734

> <EXACT_MASS>
534.35565395

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
61.44843935213504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6R,7S,8S,11R,14R,15R,17R)-5-(acetyloxy)-8,17-dihydroxy-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-6-yl acetate

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.191406040333331

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.477849503078776

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.46337014768222

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23897556544455767

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
144.80569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6R,7S,8S,11R,14R,15R,17R)-5-(acetyloxy)-8,17-dihydroxy-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.803  -4.047   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.327  -5.511   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.358  -6.656   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.821  -5.831   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.790  -4.687   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.266  -3.222   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.236  -2.078   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.271  -2.398   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.205  -0.933   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.746  -3.863   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.253  -4.183   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.729  -5.647   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.283  -3.038   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.807  -1.574   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.301  -1.254   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.825   0.211   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.681   0.531   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.856   1.356   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.362   1.035   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.042   2.542   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.838  -0.429   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.378  -0.429   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.854   1.035   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.608   1.941   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.608   3.481   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.274   4.251   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.942   4.251   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.942   5.791   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.275   3.481   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.609   4.251   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.943   3.481   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.276   4.251   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.943   1.941   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.284  -5.007   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.192  -6.472   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.839  -7.616   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.345  -7.296   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.363  -9.081   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   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   15                                             
CONECT    9    8                                                            
CONECT   10    8   11   34                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14    8   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21   24                                             
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   10    5   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀O₇

Average Mass

534.7340 Da

Monoisotopic Mass

534.35565 Da

IUPAC Name

(1R,2R,5S,6R,7S,8S,11R,14R,15R,17R)-5-(acetyloxy)-8,17-dihydroxy-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-6-yl acetate

Traditional Name

(1R,2R,5S,6R,7S,8S,11R,14R,15R,17R)-5-(acetyloxy)-8,17-dihydroxy-14-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-6-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@H]4[C@@H](OC(C)=O)[C@H](CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C)OC(C)=O

InChI Identifier

InChI=1S/C31H50O7/c1-16(2)8-11-23(34)17(3)21-9-10-22-20-14-24(35)28-29(38-19(5)33)26(37-18(4)32)12-13-30(28,6)27(20)25(36)15-31(21,22)7/h14,16-17,21-29,34-36H,8-13,15H2,1-7H3/t17-,21+,22-,23+,24-,25+,26-,27+,28-,29-,30+,31+/m0/s1

InChI Key

JUIWOPVQYVJTHL-WZFIDRELSA-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 pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Pentahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol
Pentahydroxy bile acid, alcohol, or derivatives
Cholestane-skeleton
22-hydroxysteroid
Steroid ester
6-hydroxysteroid
Hydroxysteroid
16-oxosteroid
Oxosteroid
1-hydroxysteroid
11-alpha-hydroxysteroid
11-hydroxysteroid
7-beta-hydroxysteroid
7-hydroxysteroid
Delta-7-steroid
Dicarboxylic acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organooxygen compound
Alcohol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen 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	3.78	ALOGPS
logP	3.19	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.46	ChemAxon
pKa (Strongest Basic)	-0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	144.81 m³·mol⁻¹	ChemAxon
Polarizability	61.45 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

Not Available

Chemspider ID

10262596

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21632160

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,5s,5as,6r,7s,9ar,9br,10r,11ar)-7-(acetyloxy)-5,10-dihydroxy-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate (NP0143364)

MOL for NP0143364 ((1r,3ar,5s,5as,6r,7s,9ar,9br,10r,11ar)-7-(acetyloxy)-5,10-dihydroxy-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

3D MOL for NP0143364 ((1r,3ar,5s,5as,6r,7s,9ar,9br,10r,11ar)-7-(acetyloxy)-5,10-dihydroxy-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

3D SDF for NP0143364 ((1r,3ar,5s,5as,6r,7s,9ar,9br,10r,11ar)-7-(acetyloxy)-5,10-dihydroxy-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

3D-SDF for NP0143364 ((1r,3ar,5s,5as,6r,7s,9ar,9br,10r,11ar)-7-(acetyloxy)-5,10-dihydroxy-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

PDB for NP0143364 ((1r,3ar,5s,5as,6r,7s,9ar,9br,10r,11ar)-7-(acetyloxy)-5,10-dihydroxy-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

3D PDB for NP0143364 ((1r,3ar,5s,5as,6r,7s,9ar,9br,10r,11ar)-7-(acetyloxy)-5,10-dihydroxy-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

SMILES for NP0143364 ((1r,3ar,5s,5as,6r,7s,9ar,9br,10r,11ar)-7-(acetyloxy)-5,10-dihydroxy-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

INCHI for NP0143364 ((1r,3ar,5s,5as,6r,7s,9ar,9br,10r,11ar)-7-(acetyloxy)-5,10-dihydroxy-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

Structure for NP0143364 ((1r,3ar,5s,5as,6r,7s,9ar,9br,10r,11ar)-7-(acetyloxy)-5,10-dihydroxy-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)

3D Structure for NP0143364 ((1r,3ar,5s,5as,6r,7s,9ar,9br,10r,11ar)-7-(acetyloxy)-5,10-dihydroxy-1-[(2s,3r)-3-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-6-yl acetate)