NP-MRD: Showing NP-Card for 13-(acetyloxy)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-3h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-9-yl propanoate (NP0221236)

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Record Information

Version

1.0

Created at

2022-09-05 22:45:15 UTC

Updated at

2022-09-05 22:45:15 UTC

NP-MRD ID

NP0221236

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-(acetyloxy)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-3h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-9-yl propanoate

Description

11-(Acetyloxy)-18-ethyl-1,6,10,14,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-5(9)-en-17-yl propanoate belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions. 13-(acetyloxy)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-3h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-9-yl propanoate is found in Phyllospongia lamellosa. 11-(Acetyloxy)-18-ethyl-1,6,10,14,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicos-5(9)-en-17-yl propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191517372D          

 38 42  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004191517372D          

 38 42  0  0  0  0            999 V2000
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    3.9254   -1.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270   -2.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -1.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5752   -1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535   -3.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0961   -3.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123   -4.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8548   -3.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025   -2.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7286   -3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1301   -4.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -4.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803   -4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -3.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7068   -4.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835   -5.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851   -6.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274   -2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0111   -1.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -2.5078    0.0000 C   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
 14 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 11 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221236

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5=C(C(=O)OC5C)C4(C)C(CC23)OC(C)=O)C1(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O6/c1-9-26(34)38-24-14-16-30(6)21(29(24,5)10-2)13-15-31(7)22-12-11-20-18(3)36-28(35)27(20)32(22,8)25(17-23(30)31)37-19(4)33/h18,21-25H,9-17H2,1-8H3

> <INCHI_KEY>
FOJBYUBLLYNGHS-UHFFFAOYSA-N

> <FORMULA>
C32H48O6

> <MOLECULAR_WEIGHT>
528.73

> <EXACT_MASS>
528.345089266

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.29469707794974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-(acetyloxy)-18-ethyl-1,6,10,14,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-5(9)-en-17-yl propanoate

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
6.068803436666667

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.37519418016823

> <JCHEM_PKA_STRONGEST_BASIC>
-6.506298786095246

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
144.207

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-(acetyloxy)-18-ethyl-1,6,10,14,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-5(9)-en-17-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -1.243 -10.102   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.453  -8.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.202  -7.435   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.742  -7.412   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.412  -6.113   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.128  -6.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.877  -7.482   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.417  -7.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.207  -6.183   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.957  -7.529   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.458  -4.838   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.248  -3.516   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.788  -3.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.537  -4.885   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.327  -3.563   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.077  -4.908   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.867  -3.587   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.407  -3.610   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.157  -4.955   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.366  -6.277   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.379  -7.437   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.036  -8.938   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.796  -6.832   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.658  -5.298   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.818  -4.285   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.827  -6.254   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.576  -7.599   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.036  -7.575   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.497  -7.552   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.747  -6.207   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.786  -8.921   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.996 -10.243   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.746 -11.588   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.456 -10.219   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.918  -4.815   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.887  -3.275   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.624  -3.979   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.746  -4.681   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   30                                             
CONECT   10    9                                                            
CONECT   11    9   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   30                                             
CONECT   15   14                                                            
CONECT   16   14   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   20   16   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29    9   14                                                  
CONECT   31   28   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   11    6   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Value	Source
11-(Acetyloxy)-18-ethyl-1,6,10,14,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.0,.0,.0,]henicos-5(9)-en-17-yl propanoic acid	Generator
11-(Acetyloxy)-18-ethyl-1,6,10,14,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-5(9)-en-17-yl propanoic acid	Generator

Chemical Formula

C₃₂H₄₈O₆

Average Mass

528.7300 Da

Monoisotopic Mass

528.34509 Da

IUPAC Name

11-(acetyloxy)-18-ethyl-1,6,10,14,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-5(9)-en-17-yl propanoate

Traditional Name

11-(acetyloxy)-18-ethyl-1,6,10,14,18-pentamethyl-8-oxo-7-oxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicos-5(9)-en-17-yl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1CCC2(C)C(CCC3(C)C4CCC5=C(C(=O)OC5C)C4(C)C(CC23)OC(C)=O)C1(C)CC

InChI Identifier

InChI=1S/C32H48O6/c1-9-26(34)38-24-14-16-30(6)21(29(24,5)10-2)13-15-31(7)22-12-11-20-18(3)36-28(35)27(20)32(22,8)25(17-23(30)31)37-19(4)33/h18,21-25H,9-17H2,1-8H3

InChI Key

FOJBYUBLLYNGHS-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

Species Name	Source	Reference
Phyllospongia lamellosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as scalarane sesterterpenoids. These are sesterterpenoids with a structure based on the scalarane backbone. Scalarane is a tetracyclic compound, which is similar the homoandrostane with five methyl groups at the 4-, 4-, 8-, 17-, 17a-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Scalarane sesterterpenoids

Alternative Parents

Substituents

Scalarane sesterterpenoid
16-oxasteroid
Steroid
Tricarboxylic acid or derivatives
2-furanone
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.91	ALOGPS
logP	6.07	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.38	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.21 m³·mol⁻¹	ChemAxon
Polarizability	61.29 Å³	ChemAxon
Number of Rings	5	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

73078921

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13-(acetyloxy)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-3h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-9-yl propanoate (NP0221236)

MOL for NP0221236 (13-(acetyloxy)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-3h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-9-yl propanoate)

3D MOL for NP0221236 (13-(acetyloxy)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-3h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-9-yl propanoate)

3D SDF for NP0221236 (13-(acetyloxy)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-3h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-9-yl propanoate)

3D-SDF for NP0221236 (13-(acetyloxy)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-3h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-9-yl propanoate)

PDB for NP0221236 (13-(acetyloxy)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-3h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-9-yl propanoate)

3D PDB for NP0221236 (13-(acetyloxy)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-3h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-9-yl propanoate)

SMILES for NP0221236 (13-(acetyloxy)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-3h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-9-yl propanoate)

INCHI for NP0221236 (13-(acetyloxy)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-3h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-9-yl propanoate)

Structure for NP0221236 (13-(acetyloxy)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-3h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-9-yl propanoate)

3D Structure for NP0221236 (13-(acetyloxy)-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-3h,4h,5h,5ah,6h,7h,7ah,9h,10h,11h,11bh,12h,13h-chryseno[1,2-c]furan-9-yl propanoate)