NP-MRD: Showing NP-Card for 20,33-dihydroxy-9,18-diisopropyl-21,21-dimethyl-31-(1-phenylpropan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriaconta-19,32-diene-2,8,11,17,24,30-hexone (NP0255993)

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Record Information

Version

2.0

Created at

2022-09-07 20:41:16 UTC

Updated at

2022-09-07 20:41:16 UTC

NP-MRD ID

NP0255993

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20,33-dihydroxy-9,18-diisopropyl-21,21-dimethyl-31-(1-phenylpropan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriaconta-19,32-diene-2,8,11,17,24,30-hexone

Description

20,33-Dihydroxy-21,21-dimethyl-31-(1-phenylpropan-2-yl)-9,18-bis(propan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]Heptatriaconta-19,32-diene-2,8,11,17,24,30-hexone belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. 20,33-Dihydroxy-21,21-dimethyl-31-(1-phenylpropan-2-yl)-9,18-bis(propan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]Heptatriaconta-19,32-diene-2,8,11,17,24,30-hexone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241513442D          

 65 70  0  0  0  0            999 V2000
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M  END

     RDKit          3D

137142  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004241513442D          

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M  END
> <DATABASE_ID>
NP0255993

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1OC(=O)C2CCCN2C(=O)C(NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(OC(=O)C2CCCN2C(=O)C(NC(=O)C1(C)C)C(C)C)C(C)C)C(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H72N6O10/c1-9-17-37-49(7,8)48(63)51-38(29(2)3)43(58)54-26-16-23-36(54)47(62)65-40(30(4)5)45(60)53-25-14-21-34(53)42(57)52-24-13-20-33(52)41(56)50-39(31(6)28-32-18-11-10-12-19-32)44(59)55-27-15-22-35(55)46(61)64-37/h10-12,18-19,29-31,33-40H,9,13-17,20-28H2,1-8H3,(H,50,56)(H,51,63)

> <INCHI_KEY>
GDQDVTDPOBTBOA-UHFFFAOYSA-N

> <FORMULA>
C49H72N6O10

> <MOLECULAR_WEIGHT>
905.147

> <EXACT_MASS>
904.530992542

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.0800861799614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21,21-dimethyl-31-(1-phenylpropan-2-yl)-9,18-bis(propan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriacontan-2,8,11,17,20,24,30,33-octone

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.64860500066667

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.63862863034229

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.043776610585047

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8740546440720299

> <JCHEM_POLAR_SURFACE_AREA>
192.04000000000002

> <JCHEM_REFRACTIVITY>
239.74360000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,18-diisopropyl-21,21-dimethyl-31-(1-phenylpropan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriacontan-2,8,11,17,20,24,30,33-octone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      20.865   0.886   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.298  -0.546   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.775  -0.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.208  -2.203   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      19.558  -2.945   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      20.680  -3.999   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      21.867  -3.017   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      21.505  -5.299   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.751  -4.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.997  -5.299   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.521  -6.764   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      21.981  -6.764   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      22.078  -8.301   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      23.615  -8.398   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      21.789  -9.814   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      21.134 -11.207   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      20.152 -12.394   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.206 -13.516   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      18.906 -13.299   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.888 -14.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.063 -15.786   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.571 -15.403   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      17.474 -13.866   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      15.946 -14.059   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.946 -15.599   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.419 -13.866   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.322 -15.403   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.830 -15.786   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.005 -14.485   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      12.987 -13.299   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      11.741 -12.394   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.687 -13.516   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.759 -11.207   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.103  -9.814   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.815  -8.301   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.278  -8.398   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.912  -6.764   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.372  -6.764   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.896  -5.299   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.142  -4.394   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      10.388  -5.299   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      11.213  -3.999   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      10.026  -3.017   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.335  -2.945   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      13.685  -2.203   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      15.176  -1.820   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.983  -0.292   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.716  -1.820   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.305  -0.336   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.484  -0.485   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.430  -1.699   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.056  -0.292   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.899  -1.860   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.459 -12.032   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.094 -11.319   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.523 -13.571   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      23.254 -10.289   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      23.574 -11.796   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.398  -9.259   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      25.863  -9.735   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      27.007  -8.704   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      28.472  -9.180   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      28.792 -10.687   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      27.648 -11.717   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      26.183 -11.241   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   57                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   54                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    4   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   44   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   33   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   15   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   60                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₇₂N₆O₁₀

Average Mass

905.1470 Da

Monoisotopic Mass

904.53099 Da

IUPAC Name

21,21-dimethyl-31-(1-phenylpropan-2-yl)-9,18-bis(propan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriacontan-2,8,11,17,20,24,30,33-octone

Traditional Name

9,18-diisopropyl-21,21-dimethyl-31-(1-phenylpropan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriacontan-2,8,11,17,20,24,30,33-octone

CAS Registry Number

Not Available

SMILES

CCCC1OC(=O)C2CCCN2C(=O)C(NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(OC(=O)C2CCCN2C(=O)C(NC(=O)C1(C)C)C(C)C)C(C)C)C(C)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C49H72N6O10/c1-9-17-37-49(7,8)48(63)51-38(29(2)3)43(58)54-26-16-23-36(54)47(62)65-40(30(4)5)45(60)53-25-14-21-34(53)42(57)52-24-13-20-33(52)41(56)50-39(31(6)28-32-18-11-10-12-19-32)44(59)55-27-15-22-35(55)46(61)64-37/h10-12,18-19,29-31,33-40H,9,13-17,20-28H2,1-8H3,(H,50,56)(H,51,63)

InChI Key

GDQDVTDPOBTBOA-UHFFFAOYSA-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 bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
3-hydroxysteroid
12-hydroxysteroid
14-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
Pyranone
Pyran
Heteroaromatic compound
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Lactone
Polyol
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.93	ALOGPS
logP	4.65	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.04	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	192.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	239.74 m³·mol⁻¹	ChemAxon
Polarizability	97.08 Å³	ChemAxon
Number of Rings	6	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 20,33-dihydroxy-9,18-diisopropyl-21,21-dimethyl-31-(1-phenylpropan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriaconta-19,32-diene-2,8,11,17,24,30-hexone (NP0255993)

MOL for NP0255993 (20,33-dihydroxy-9,18-diisopropyl-21,21-dimethyl-31-(1-phenylpropan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriaconta-19,32-diene-2,8,11,17,24,30-hexone)

3D MOL for NP0255993 (20,33-dihydroxy-9,18-diisopropyl-21,21-dimethyl-31-(1-phenylpropan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriaconta-19,32-diene-2,8,11,17,24,30-hexone)

3D SDF for NP0255993 (20,33-dihydroxy-9,18-diisopropyl-21,21-dimethyl-31-(1-phenylpropan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriaconta-19,32-diene-2,8,11,17,24,30-hexone)

3D-SDF for NP0255993 (20,33-dihydroxy-9,18-diisopropyl-21,21-dimethyl-31-(1-phenylpropan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriaconta-19,32-diene-2,8,11,17,24,30-hexone)

PDB for NP0255993 (20,33-dihydroxy-9,18-diisopropyl-21,21-dimethyl-31-(1-phenylpropan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriaconta-19,32-diene-2,8,11,17,24,30-hexone)

3D PDB for NP0255993 (20,33-dihydroxy-9,18-diisopropyl-21,21-dimethyl-31-(1-phenylpropan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriaconta-19,32-diene-2,8,11,17,24,30-hexone)

SMILES for NP0255993 (20,33-dihydroxy-9,18-diisopropyl-21,21-dimethyl-31-(1-phenylpropan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriaconta-19,32-diene-2,8,11,17,24,30-hexone)

INCHI for NP0255993 (20,33-dihydroxy-9,18-diisopropyl-21,21-dimethyl-31-(1-phenylpropan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriaconta-19,32-diene-2,8,11,17,24,30-hexone)

Structure for NP0255993 (20,33-dihydroxy-9,18-diisopropyl-21,21-dimethyl-31-(1-phenylpropan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriaconta-19,32-diene-2,8,11,17,24,30-hexone)

3D Structure for NP0255993 (20,33-dihydroxy-9,18-diisopropyl-21,21-dimethyl-31-(1-phenylpropan-2-yl)-22-propyl-10,23-dioxa-1,7,16,19,29,32-hexaazapentacyclo[32.3.0.0³,⁷.0¹²,¹⁶.0²⁵,²⁹]heptatriaconta-19,32-diene-2,8,11,17,24,30-hexone)