NP-MRD: Showing NP-Card for 4-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane (NP0314976)

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Record Information

Version

2.0

Created at

2022-09-11 13:22:20 UTC

Updated at

2022-09-11 13:22:20 UTC

NP-MRD ID

NP0314976

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane

Description

4-(2,4B,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 4-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane is found in Tsuga dumosa. 4-(2,4B,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251510022D          

 25 28  0  0  0  0            999 V2000
   -0.4733   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -3.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378   -4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665   -4.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889   -3.4158    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
  2  4  1  0  0  0  0
  4  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
  7 18  1  0  0  0  0
 12 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 19 25  1  0  0  0  0
M  END

     RDKit          3D

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    2.8731   -2.3952    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2139    1.6230    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -0.2179    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 58  1  0
  9 38  1  0
M  END


  Mrv1533004251510022D          

 25 28  0  0  0  0            999 V2000
   -0.4733   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470   -2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8841   -3.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5889   -3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 14 15  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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  2 18  1  0  0  0  0
  7 18  1  0  0  0  0
 12 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314976

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OCC(O1)C1(C)CCC2C(CCC3C(C)(C)CCCC23C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H38O2/c1-20(2)11-7-12-23(6)17-10-13-22(5,14-16(17)8-9-18(20)23)19-15-24-21(3,4)25-19/h14,17-19H,7-13,15H2,1-6H3

> <INCHI_KEY>
KYCQOTHEQWKLOW-UHFFFAOYSA-N

> <FORMULA>
C23H38O2

> <MOLECULAR_WEIGHT>
346.555

> <EXACT_MASS>
346.287180464

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
42.17606299104875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,4b,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
5.526229818333333

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.061426003081353

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
103.91670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -0.883  -5.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831  -6.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.673  -2.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.673  -4.840   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.168  -4.467   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.984  -5.773   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.994  -6.953   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.271  -7.814   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.271  -8.313   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.566  -6.376   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   18                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   18                                             
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    2    7                                                  
CONECT   19   12   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   19                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₈O₂

Average Mass

346.5550 Da

Monoisotopic Mass

346.28718 Da

IUPAC Name

4-(2,4b,8,8-tetramethyl-2,3,4,4a,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane

Traditional Name

4-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane

CAS Registry Number

Not Available

SMILES

CC1(C)OCC(O1)C1(C)CCC2C(CCC3C(C)(C)CCCC23C)=C1

InChI Identifier

InChI=1S/C23H38O2/c1-20(2)11-7-12-23(6)17-10-13-22(5,14-16(17)8-9-18(20)23)19-15-24-21(3,4)25-19/h14,17-19H,7-13,15H2,1-6H3

InChI Key

KYCQOTHEQWKLOW-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
Tsuga dumosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Pimarane diterpenoid
Diterpenoid
Abietane diterpenoid
Phenanthrene
Hydrophenanthrene
Ketal
Meta-dioxolane
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	5.47	ALOGPS
logP	5.53	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	103.92 m³·mol⁻¹	ChemAxon
Polarizability	42.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

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 4-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane (NP0314976)

MOL for NP0314976 (4-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane)

3D MOL for NP0314976 (4-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane)

3D SDF for NP0314976 (4-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane)

3D-SDF for NP0314976 (4-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane)

PDB for NP0314976 (4-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane)

3D PDB for NP0314976 (4-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane)

SMILES for NP0314976 (4-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane)

INCHI for NP0314976 (4-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane)

Structure for NP0314976 (4-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane)

3D Structure for NP0314976 (4-(2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3h-phenanthren-2-yl)-2,2-dimethyl-1,3-dioxolane)