NP-MRD: Showing NP-Card for (1'r,2's,3s,3'r,6's,7'r,8's,10's,11's,14's)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-3'-yl acetate (NP0185516)

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Record Information

Version

2.0

Created at

2022-09-04 00:56:58 UTC

Updated at

2022-09-04 00:56:59 UTC

NP-MRD ID

NP0185516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2's,3s,3'r,6's,7'r,8's,10's,11's,14's)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-3'-yl acetate

Description

(1'R,2'S,3S,3'R,6'S,7'R,8'S,10'S,11'R,14'S)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-2,6-dihydro-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]Pentadecane]-3'-yl acetate belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1'r,2's,3s,3'r,6's,7'r,8's,10's,11's,14's)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-3'-yl acetate is found in Carapa grandiflora. Based on a literature review very few articles have been published on (1'R,2'S,3S,3'R,6'S,7'R,8'S,10'S,11'R,14'S)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-2,6-dihydro-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]Pentadecane]-3'-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202572D          

 38 43  0  0  1  0            999 V2000
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    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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  5 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042202572D          

 38 43  0  0  1  0            999 V2000
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3881   -2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -1.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -1.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4507    1.2330    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
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 19 16  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  2  0  0  0  0
 25 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
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 34 36  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
  5 37  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0185516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@]2(C=CC(=O)OC2(C)C)[C@@](C)(O)[C@H]2[C@@H](O)C[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]12C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H34O10/c1-14(29)35-17-12-27(9-7-18(31)37-23(27,2)3)26(6,33)19-16(30)11-24(4)20(15-8-10-34-13-15)36-22(32)21-28(24,38-21)25(17,19)5/h7-10,13,16-17,19-21,30,33H,11-12H2,1-6H3/t16-,17+,19-,20-,21+,24-,25+,26-,27-,28+/m0/s1

> <INCHI_KEY>
GBXAXLQNUOSFQJ-FMNYBRAXSA-N

> <FORMULA>
C28H34O10

> <MOLECULAR_WEIGHT>
530.57

> <EXACT_MASS>
530.215197295

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.84250797830833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2'S,3S,3'R,6'S,7'R,8'S,10'S,11'R,14'S)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-2,6-dihydro-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecane]-3'-yl acetate

> <JCHEM_LOGP>
1.3334090250000017

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.981247898467753

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.026266349626692

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8726357506170324

> <JCHEM_POLAR_SURFACE_AREA>
145.03000000000003

> <JCHEM_REFRACTIVITY>
129.18200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2'S,3S,3'R,6'S,7'R,8'S,10'S,11'R,14'S)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecane]-3'-yl acetate

> <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       6.724   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.184   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.414   6.105   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.414   3.437   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.574   0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.114   0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.804  -0.564   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.210  -2.103   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.958  -1.380   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.197  -2.011   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.616  -1.633   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.184  -3.231   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.420  -3.304   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.724  -4.335   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.058  -3.565   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.738  -2.058   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.206   0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.644   2.104   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.575   2.302   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   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13   16                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7   14   15                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    7   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   37                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   36                                             
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26                                                       
CONECT   31   25   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34   36                                                       
CONECT   36   35   34   23   37                                             
CONECT   37   36    5   19   38                                             
CONECT   38   37                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Value	Source
(1'r,2's,3S,3'r,6's,7'r,8's,10's,11'r,14's)-11'-(Furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-2,6-dihydro-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0,.0,]pentadecane]-3'-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₄O₁₀

Average Mass

530.5700 Da

Monoisotopic Mass

530.21520 Da

IUPAC Name

Traditional Name

(1'R,2'S,3S,3'R,6'S,7'R,8'S,10'S,11'R,14'S)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecane]-3'-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@]2(C=CC(=O)OC2(C)C)[C@@](C)(O)[C@H]2[C@@H](O)C[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]12C)C1=COC=C1

InChI Identifier

InChI=1S/C28H34O10/c1-14(29)35-17-12-27(9-7-18(31)37-23(27,2)3)26(6,33)19-16(30)11-24(4)20(15-8-10-34-13-15)36-22(32)21-28(24,38-21)25(17,19)5/h7-10,13,16-17,19-21,30,33H,11-12H2,1-6H3/t16-,17+,19-,20-,21+,24-,25+,26-,27-,28+/m0/s1

InChI Key

GBXAXLQNUOSFQJ-FMNYBRAXSA-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
Carapa grandiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
1,4-dioxepane
Delta valerolactone
Dihydropyranone
Dioxepane
Delta_valerolactone
Oxane
Pyran
Cyclic alcohol
Heteroaromatic compound
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	1.33	ChemAxon
pKa (Strongest Acidic)	14.03	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.03 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	129.18 m³·mol⁻¹	ChemAxon
Polarizability	52.84 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	No	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

163049873

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2's,3s,3'r,6's,7'r,8's,10's,11's,14's)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-3'-yl acetate (NP0185516)

MOL for NP0185516 ((1'r,2's,3s,3'r,6's,7'r,8's,10's,11's,14's)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-3'-yl acetate)

3D MOL for NP0185516 ((1'r,2's,3s,3'r,6's,7'r,8's,10's,11's,14's)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-3'-yl acetate)

3D SDF for NP0185516 ((1'r,2's,3s,3'r,6's,7'r,8's,10's,11's,14's)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-3'-yl acetate)

3D-SDF for NP0185516 ((1'r,2's,3s,3'r,6's,7'r,8's,10's,11's,14's)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-3'-yl acetate)

PDB for NP0185516 ((1'r,2's,3s,3'r,6's,7'r,8's,10's,11's,14's)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-3'-yl acetate)

3D PDB for NP0185516 ((1'r,2's,3s,3'r,6's,7'r,8's,10's,11's,14's)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-3'-yl acetate)

SMILES for NP0185516 ((1'r,2's,3s,3'r,6's,7'r,8's,10's,11's,14's)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-3'-yl acetate)

INCHI for NP0185516 ((1'r,2's,3s,3'r,6's,7'r,8's,10's,11's,14's)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-3'-yl acetate)

Structure for NP0185516 ((1'r,2's,3s,3'r,6's,7'r,8's,10's,11's,14's)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-3'-yl acetate)

3D Structure for NP0185516 ((1'r,2's,3s,3'r,6's,7'r,8's,10's,11's,14's)-11'-(furan-3-yl)-6',8'-dihydroxy-2,2,2',6',10'-pentamethyl-6,13'-dioxo-12',15'-dioxaspiro[pyran-3,5'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-3'-yl acetate)