NP-MRD: Showing NP-Card for 5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene (NP0292176)

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Record Information

Version

2.0

Created at

2022-09-09 23:35:22 UTC

Updated at

2022-09-09 23:35:22 UTC

NP-MRD ID

NP0292176

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene

Description

STAPHIDINE belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. STAPHIDINE is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261506482D          

 45 57  0  0  0  0            999 V2000
   15.6805    1.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0157    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2739    3.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8004    3.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0467    3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7881    2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2167    2.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6597    1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8497    1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6498    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1145    3.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6207    3.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1568    4.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6537    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6663    3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115    3.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3693    2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0938    4.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3165    2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8307    2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3609    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6975    1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825    1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5763    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5318    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1971    4.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9839    3.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2442    3.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3218    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924    3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6499    3.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8039    2.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246    3.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673    3.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151    4.8221    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  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
  2  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
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  6 11  1  0  0  0  0
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  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 36  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 42 44  1  0  0  0  0
 37 45  1  0  0  0  0
M  END

     RDKit          3D

103115  0  0  0  0  0  0  0  0999 V2000
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  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  6
  5 52  1  0
  5 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  6
 13 61  1  6
 14 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 20 67  1  0
 20 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  0
 23 72  1  0
 24 73  1  1
 29 81  1  0
 29 82  1  0
 28 79  1  0
 28 80  1  0
 27 77  1  0
 27 78  1  0
 26 74  1  0
 26 75  1  0
 26 76  1  0
 39 94  1  0
 39 95  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 31 83  1  6
 32 84  1  1
 33 85  1  0
 33 86  1  0
 34 87  1  6
 35 88  1  0
 35 89  1  0
 36 90  1  1
 41 96  1  1
 43 97  1  0
 43 98  1  0
 43 99  1  0
 44100  1  0
 44101  1  0
 45102  1  0
 45103  1  0
M  END


  Mrv1533004261506482D          

 45 57  0  0  0  0            999 V2000
   15.6805    1.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0157    2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2739    3.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8004    3.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0467    3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7881    2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2167    2.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6597    1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8497    1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6498    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1145    3.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6207    3.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1568    4.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6537    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6663    3.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115    3.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3693    2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0938    4.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3165    2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8307    2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3609    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6975    1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8811    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825    1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5763    1.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7435    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5318    2.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7481    2.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5688    3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1971    4.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9839    3.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2442    3.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3218    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924    3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6499    3.4018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    2.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5001    1.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054    2.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8039    2.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246    3.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0673    3.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8121    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0151    4.8221    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  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
  2  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
 10 11  1  0  0  0  0
  6 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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  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  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 25 34  1  0  0  0  0
 33 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 20 36  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 43  1  0  0  0  0
 42 44  1  0  0  0  0
 37 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292176

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CC2CC3=C(CCC45CC6C(C=C34)C63CCC4(CC67CCC8C9%10CCCC8(C)CN(C)C9C6CC4CC7%10)OC53)C(C)(C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H58N2O/c1-36-8-5-9-42-32(36)7-11-39-21-40(25(16-33(39)42)15-30(39)34(42)44(4)23-36)12-13-41-29-17-28-26-14-24-18-37(2,22-43(3)20-24)27(26)6-10-38(28,19-31(29)41)35(41)45-40/h17,24-25,29-35H,5-16,18-23H2,1-4H3

> <INCHI_KEY>
MIQIFBIWUBAPTB-UHFFFAOYSA-N

> <FORMULA>
C42H58N2O

> <MOLECULAR_WEIGHT>
606.939

> <EXACT_MASS>
606.454914496

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.5698762780093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
5.439993890666663

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.794895122781968

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
180.83449999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      29.270   2.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.896   4.292   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.378   6.138   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.494   7.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.087   6.906   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.604   5.174   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.404   3.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.365   2.688   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.853   3.002   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.480   4.586   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.347   6.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.425   7.413   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.641   6.788   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.559   7.617   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.487   5.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.377   6.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      29.142   6.320   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      30.556   5.297   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.042   7.569   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.991   5.416   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.951   4.257   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.074   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.835   2.916   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.311   3.938   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.247   3.603   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.742   2.682   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.188   3.131   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.793   4.659   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.330   5.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.995   6.658   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.168   7.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.637   7.168   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.122   5.631   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.134   5.219   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.332   5.708   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.747   6.350   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.695   7.484   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.843   5.416   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.000   3.521   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.503   3.855   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.701   4.347   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      12.366   5.850   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      13.192   7.150   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.849   6.116   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.961   9.001   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   18                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11   16                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   21                                             
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15    6   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17    2                                                       
CONECT   19   17                                                            
CONECT   20   13   21   22   36                                             
CONECT   21   20   10                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   35                                             
CONECT   25   24   26   34                                                  
CONECT   26   25   24   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   40                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34   35                                             
CONECT   34   33   25                                                       
CONECT   35   33   24   36                                                  
CONECT   36   35   20                                                       
CONECT   37   30   38   43   45                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   29                                                       
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42   37                                                       
CONECT   44   42                                                            
CONECT   45   37                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₈N₂O

Average Mass

606.9390 Da

Monoisotopic Mass

606.45491 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CN1CC2CC3=C(CCC45CC6C(C=C34)C63CCC4(CC67CCC8C9%10CCCC8(C)CN(C)C9C6CC4CC7%10)OC53)C(C)(C2)C1

InChI Identifier

InChI=1S/C42H58N2O/c1-36-8-5-9-42-32(36)7-11-39-21-40(25(16-33(39)42)15-30(39)34(42)44(4)23-36)12-13-41-29-17-28-26-14-24-18-37(2,22-43(3)20-24)27(26)6-10-38(28,19-31(29)41)35(41)45-40/h17,24-25,29-35H,5-16,18-23H2,1-4H3

InChI Key

MIQIFBIWUBAPTB-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Naphthopyran
Naphthalene
Alkaloid or derivatives
Oxane
Piperidine
Pyran
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Ether
Dialkyl ether
Azacycle
Organoheterocyclic compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen 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	4.17	ALOGPS
logP	5.44	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	10.79	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	15.71 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	180.83 m³·mol⁻¹	ChemAxon
Polarizability	73.57 Å³	ChemAxon
Number of Rings	13	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

431675

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene (NP0292176)

MOL for NP0292176 (5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene)

3D MOL for NP0292176 (5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene)

3D SDF for NP0292176 (5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene)

3D-SDF for NP0292176 (5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene)

PDB for NP0292176 (5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene)

3D PDB for NP0292176 (5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene)

SMILES for NP0292176 (5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene)

INCHI for NP0292176 (5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene)

Structure for NP0292176 (5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene)

3D Structure for NP0292176 (5,5',7,7'-tetramethyl-20-oxa-7,7'-diazaspiro[heptacyclo[13.6.1.1⁵,⁹.0¹,¹².0⁴,¹¹.0¹⁴,¹⁶.0¹⁶,²¹]tricosane-19,12'-hexacyclo[9.6.2.0¹,⁸.0⁵,¹⁷.0⁹,¹⁴.0¹⁴,¹⁸]nonadecane]-4(11),12-diene)