NP-MRD: Showing NP-Card for (2r)-2-[(1r,2r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid (NP0185006)

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Record Information

Version

1.0

Created at

2022-09-04 00:17:10 UTC

Updated at

2022-09-04 00:17:10 UTC

NP-MRD ID

NP0185006

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-[(1r,2r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid

Description

3-O-Acetyl-16alpha-hydroxytrametenolic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. It was first documented in 2022 (PMID: 36057425). Based on a literature review a significant number of articles have been published on 3-O-Acetyl-16alpha-hydroxytrametenolic acid (PMID: 36057403) (PMID: 36057399) (PMID: 36057394) (PMID: 36057382).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202172D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042202172D          

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   -1.3626    1.0042    0.0000 O   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  1  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
   -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
   -3.2000    4.5695    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2644    3.6054    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
  2  3  2  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  1  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
 28 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 23 34  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 10 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185006

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,21,24-27,34H,9,11-18H2,1-8H3,(H,35,36)/t21-,24-,25+,26+,27+,30-,31-,32+/m1/s1

> <INCHI_KEY>
SRDNLMOBFKJOSD-KOCSMGCBSA-N

> <FORMULA>
C32H50O5

> <MOLECULAR_WEIGHT>
514.747

> <EXACT_MASS>
514.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
61.22410195583283

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5S,7R,11R,13R,14R,15R)-5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

> <JCHEM_LOGP>
5.774758551333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.901633612732827

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748506051776116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8541809954202044

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
146.98000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5S,7R,11R,13R,14R,15R)-5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      12.007   0.581   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.491   0.852   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.498  -0.325   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.544   1.875   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.612   5.093   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  C   UNK     0      -5.973   8.530   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.977   7.735   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.494   6.730   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   14                                             
CONECT    9    8                                                            
CONECT   10    8   11   37                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14    5   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   11   19   20   34                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   34                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   24   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   23   18   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   10                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Value	Source
3-O-Acetyl-16a-hydroxytrametenolate	Generator
3-O-Acetyl-16a-hydroxytrametenolic acid	Generator
3-O-Acetyl-16alpha-hydroxytrametenolate	Generator
3-O-Acetyl-16α-hydroxytrametenolate	Generator
3-O-Acetyl-16α-hydroxytrametenolic acid	Generator

Chemical Formula

C₃₂H₅₀O₅

Average Mass

514.7470 Da

Monoisotopic Mass

514.36582 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@H]([C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(O)=O

InChI Identifier

InChI=1S/C32H50O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,21,24-27,34H,9,11-18H2,1-8H3,(H,35,36)/t21-,24-,25+,26+,27+,30-,31-,32+/m1/s1

InChI Key

SRDNLMOBFKJOSD-KOCSMGCBSA-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
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
14-alpha-methylsteroid
Hydroxysteroid
16-hydroxysteroid
16-alpha-hydroxysteroid
Steroid
Medium-chain fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Unsaturated fatty acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00024043

Chemspider ID

72975884

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15226712

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Marszalek-Grabska M, Zakrocka I, Budzynska B, Marciniak S, Kaszubska K, Lemieszek MK, Winiarczyk S, Kotlinska JH, Rzeski W, Turski WA: Binge-like mephedrone treatment induces memory impairment concomitant with brain kynurenic acid reduction in mice. Toxicol Appl Pharmacol. 2022 Aug 31;454:116216. doi: 10.1016/j.taap.2022.116216. [PubMed:36057403 ]
Wang G, Wang F, Pei H, Li M, Bai F, Lei C, Dang R: Genome-wide analysis reveals selection signatures for body size and drought adaptation in Liangzhou donkey. Genomics. 2022 Aug 31;114(6):110476. doi: 10.1016/j.ygeno.2022.110476. [PubMed:36057425 ]
Wang XY, Lu LJ, Li YM, Xu CF: MicroRNA-376b-3p ameliorates nonalcoholic fatty liver disease by targeting FGFR1 and regulating lipid oxidation in hepatocytes. Life Sci. 2022 Nov 1;308:120925. doi: 10.1016/j.lfs.2022.120925. Epub 2022 Aug 31. [PubMed:36057399 ]
Chowdhury A, Lewin MR, Carter RW, Casewell NR, Fry BG: Keel venom: Rhabdophis subminiatus (Red-Necked Keelback) venom pathophysiologically affects diverse blood clotting pathways. Toxicon. 2022 Oct 30;218:19-24. doi: 10.1016/j.toxicon.2022.08.017. Epub 2022 Aug 31. [PubMed:36057394 ]
Li X, Li D, Zhang G, Zeng Y, Monteiro-Riviere NA, Chang YZ, Li Y: Biocorona modulates the inflammatory response induced by gold nanoparticles in human epidermal keratinocytes. Toxicol Lett. 2022 Oct 1;369:34-42. doi: 10.1016/j.toxlet.2022.08.009. Epub 2022 Aug 31. [PubMed:36057382 ]
LOTUS database [Link]

Showing NP-Card for (2r)-2-[(1r,2r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid (NP0185006)

MOL for NP0185006 ((2r)-2-[(1r,2r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid)

3D MOL for NP0185006 ((2r)-2-[(1r,2r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid)

3D SDF for NP0185006 ((2r)-2-[(1r,2r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid)

3D-SDF for NP0185006 ((2r)-2-[(1r,2r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid)

PDB for NP0185006 ((2r)-2-[(1r,2r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid)

3D PDB for NP0185006 ((2r)-2-[(1r,2r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid)

SMILES for NP0185006 ((2r)-2-[(1r,2r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid)

INCHI for NP0185006 ((2r)-2-[(1r,2r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid)

Structure for NP0185006 ((2r)-2-[(1r,2r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid)

3D Structure for NP0185006 ((2r)-2-[(1r,2r,3ar,5ar,7s,9as,11ar)-7-(acetyloxy)-2-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid)