NP-MRD: Showing NP-Card for [(1r,2r,4ar,4bs,6as,10as,12ar)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]acetic acid (NP0273637)

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Record Information

Version

2.0

Created at

2022-09-08 20:44:47 UTC

Updated at

2022-09-08 20:44:47 UTC

NP-MRD ID

NP0273637

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,2r,4ar,4bs,6as,10as,12ar)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]acetic acid

Description

28-Hydroxy-2,3-secooleana-12-ene 2,3-dioic acid 3-methyl ester belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton. [(1r,2r,4ar,4bs,6as,10as,12ar)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]acetic acid is found in Microtropis japonica. Based on a literature review very few articles have been published on 28-Hydroxy-2,3-secooleana-12-ene 2,3-dioic acid 3-methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082222442D          

 36 39  0  0  1  0            999 V2000
   -2.0816   -1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -2.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -3.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472   -3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8889   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309082222442D          

 36 39  0  0  1  0            999 V2000
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    6.5643   -2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.9236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9395   -4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -4.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -3.6118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9788   -4.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.5204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5545   -1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864   -1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443   -1.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253   -1.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7719   -0.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  6  0  0  0
 13 31  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0273637

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(CO)CC[C@@]23C)[C@@]1(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O5/c1-26(2)13-15-31(19-32)16-14-29(6)20(21(31)17-26)9-10-23-28(5,18-24(33)34)22(11-12-30(23,29)7)27(3,4)25(35)36-8/h9,21-23,32H,10-19H2,1-8H3,(H,33,34)/t21-,22-,23+,28-,29+,30+,31+/m0/s1

> <INCHI_KEY>
QJNRMJMAICGBMV-KXYGFUHTSA-N

> <FORMULA>
C31H50O5

> <MOLECULAR_WEIGHT>
502.736

> <EXACT_MASS>
502.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.56856013863499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]acetic acid

> <JCHEM_LOGP>
5.8342515373333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.92077743176088

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.582362299145403

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0838524684838315

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
142.12040000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]acetic acid

> <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      -3.886  -3.541   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.373  -3.832   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.869  -5.287   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.878  -6.451   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.357  -5.578   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.648  -7.090   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.066  -4.066   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.155  -5.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.659  -7.324   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.171  -7.615   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.180  -6.451   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.684  -7.906   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.676  -4.996   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.684  -3.832   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.196  -4.123   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.700  -5.578   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.212  -5.869   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.220  -4.705   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.733  -4.996   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.757  -3.456   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.253  -4.752   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.237  -6.451   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.229  -7.615   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.716  -7.324   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.220  -8.779   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.733  -9.070   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.708  -8.488   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.196  -8.197   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.692  -6.742   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.560  -8.276   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.163  -4.705   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.035  -3.657   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.401  -3.183   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.203  -2.216   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.234  -2.771   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.441  -0.695   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   29                                             
CONECT   12   11                                                            
CONECT   13   11   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   17   25   27                                             
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   16   11   30                                             
CONECT   30   29                                                            
CONECT   31   13    8   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Value	Source
28-Hydroxy-2,3-secooleana-12-ene 2,3-dioate 3-methyl ester	Generator

Chemical Formula

C₃₁H₅₀O₅

Average Mass

502.7360 Da

Monoisotopic Mass

502.36582 Da

IUPAC Name

2-[(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]acetic acid

Traditional Name

[(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]acetic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C(C)(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(CO)CC[C@@]23C)[C@@]1(C)CC(O)=O

InChI Identifier

InChI=1S/C31H50O5/c1-26(2)13-15-31(19-32)16-14-29(6)20(21(31)17-26)9-10-23-28(5,18-24(33)34)22(11-12-30(23,29)7)27(3,4)25(35)36-8/h9,21-23,32H,10-19H2,1-8H3,(H,33,34)/t21-,22-,23+,28-,29+,30+,31+/m0/s1

InChI Key

QJNRMJMAICGBMV-KXYGFUHTSA-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
Microtropis japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

16-oxosteroids

Alternative Parents

Substituents

Diterpenoid
Hydroxysteroid
16-oxosteroid
16-hydroxysteroid
Dicarboxylic acid or derivatives
Methyl ester
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Carbonyl group
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	5.83	ChemAxon
pKa (Strongest Acidic)	4.58	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	142.12 m³·mol⁻¹	ChemAxon
Polarizability	58.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44235899

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(1r,2r,4ar,4bs,6as,10as,12ar)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]acetic acid (NP0273637)

MOL for NP0273637 ([(1r,2r,4ar,4bs,6as,10as,12ar)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]acetic acid)

3D MOL for NP0273637 ([(1r,2r,4ar,4bs,6as,10as,12ar)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]acetic acid)

3D SDF for NP0273637 ([(1r,2r,4ar,4bs,6as,10as,12ar)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]acetic acid)

3D-SDF for NP0273637 ([(1r,2r,4ar,4bs,6as,10as,12ar)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]acetic acid)

PDB for NP0273637 ([(1r,2r,4ar,4bs,6as,10as,12ar)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]acetic acid)

3D PDB for NP0273637 ([(1r,2r,4ar,4bs,6as,10as,12ar)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]acetic acid)

SMILES for NP0273637 ([(1r,2r,4ar,4bs,6as,10as,12ar)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]acetic acid)

INCHI for NP0273637 ([(1r,2r,4ar,4bs,6as,10as,12ar)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]acetic acid)

Structure for NP0273637 ([(1r,2r,4ar,4bs,6as,10as,12ar)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]acetic acid)

3D Structure for NP0273637 ([(1r,2r,4ar,4bs,6as,10as,12ar)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]acetic acid)