NP-MRD: Showing NP-Card for 15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosane]-2'(10'),4',6',8'-tetraen-17'-one (NP0253469)

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Record Information

Version

2.0

Created at

2022-09-07 17:20:32 UTC

Updated at

2022-09-07 17:20:32 UTC

NP-MRD ID

NP0253469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosane]-2'(10'),4',6',8'-tetraen-17'-one

Description

15'-Hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Icosane]-2'(10'),4',6',8'-tetraen-17'-one belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review very few articles have been published on 15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Icosane]-2'(10'),4',6',8'-tetraen-17'-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072219202D          

 44 50  0  0  0  0            999 V2000
    3.5332    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039    0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009   -0.8476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4211    0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967    0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1255    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130    0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8336    0.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9324   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0499   -2.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5705   -2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5101   -2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3799   -1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3924   -0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6717   -0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -0.6931    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
  2  4  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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  6 14  2  0  0  0  0
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 21 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 12 43  1  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

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    8.5056    1.6996   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    2.5632   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    2.2295   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1242    1.3706   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1716    1.6744    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.7168    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4493    2.9633    2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    2.1674    2.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    1.0936    1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 92  1  0
 44 93  1  0
  9 56  1  0
  8 55  1  0
  7 54  1  0
M  END


  Mrv1652309072219202D          

 44 50  0  0  0  0            999 V2000
    3.5332    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2289    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039    0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914   -0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996   -0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009   -0.8476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4211    0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9160    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6967    0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4173    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1255    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1130    0.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8336    0.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2444    0.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6461   -0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3542   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0748   -0.4236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7830   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5036   -0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2118   -0.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9324   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1993   -1.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7705   -1.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0499   -2.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5705   -2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5101   -2.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3417   -1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6211   -2.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8087   -1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5168   -1.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3799   -1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3924   -0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6717   -0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    0.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3373   -0.6931    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
  2  4  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 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  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  0  0  0  0
 21 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 12 43  1  0  0  0  0
 16 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C2C(NC3=C2CC2CCC4(O)C5(OC5C5OC(OC(C)(C)C5O)C=C(C)C)C(=O)CCC4(C)C32C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C37H49NO6/c1-20(2)12-13-22-10-9-11-25-28(22)24-19-23-14-17-36(41)34(7,35(23,8)30(24)38-25)16-15-26(39)37(36)32(44-37)29-31(40)33(5,6)43-27(42-29)18-21(3)4/h9-12,18,23,27,29,31-32,38,40-41H,13-17,19H2,1-8H3

> <INCHI_KEY>
QZBRONWINVVXQI-UHFFFAOYSA-N

> <FORMULA>
C37H49NO6

> <MOLECULAR_WEIGHT>
603.8

> <EXACT_MASS>
603.355988302

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.76613574067422

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosane]-2'(10'),4',6',8'-tetraen-17'-one

> <JCHEM_LOGP>
6.585045044666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.320612467740524

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.714080850773652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.646755968420756

> <JCHEM_POLAR_SURFACE_AREA>
104.31

> <JCHEM_REFRACTIVITY>
170.52450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosane]-2'(10'),4',6',8'-tetraen-17'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       6.595   5.906   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.917   5.115   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.262   5.865   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.894   3.576   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.216   2.786   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.192   1.246   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.847   0.496   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.824  -1.044   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.146  -1.834   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.491  -1.084   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      11.948  -1.582   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      12.872  -0.350   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.986   0.909   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.514   0.456   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.910   2.141   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.367   1.643   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.712   2.393   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.034   1.603   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.011   0.063   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.356   0.813   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.333  -0.727   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      19.123   0.595   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.873  -0.750   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.195  -1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      22.540  -0.791   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      23.862  -1.581   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.207  -0.831   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      26.529  -1.621   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.874  -0.871   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.505  -3.161   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      23.838  -3.121   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      22.493  -3.870   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.465  -5.065   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.485  -5.035   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.171  -3.080   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.826  -3.830   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      18.310  -2.267   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      19.631  -3.057   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.964  -3.017   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.642  -2.226   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.666  -0.687   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.321  -1.436   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.344   0.103   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.696  -1.294   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                                                       
CONECT    6    5    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    6   10                                                  
CONECT   15   13   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   41                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   37                                             
CONECT   22   21   23                                                       
CONECT   23   22   21   24                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   24   36                                                  
CONECT   36   35                                                            
CONECT   37   21   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   19   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   12   16   44                                             
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₉NO₆

Average Mass

603.8000 Da

Monoisotopic Mass

603.35599 Da

IUPAC Name

15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosane]-2'(10'),4',6',8'-tetraen-17'-one

Traditional Name

15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0^{2,10}.0^{4,9}.0^{15,20}]icosane]-2'(10'),4',6',8'-tetraen-17'-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2C(NC3=C2CC2CCC4(O)C5(OC5C5OC(OC(C)(C)C5O)C=C(C)C)C(=O)CCC4(C)C32C)=CC=C1

InChI Identifier

InChI=1S/C37H49NO6/c1-20(2)12-13-22-10-9-11-25-28(22)24-19-23-14-17-36(41)34(7,35(23,8)30(24)38-25)16-15-26(39)37(36)32(44-37)29-31(40)33(5,6)43-27(42-29)18-21(3)4/h9-12,18,23,27,29,31-32,38,40-41H,13-17,19H2,1-8H3

InChI Key

QZBRONWINVVXQI-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 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Benzenoid
Meta-dioxane
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Azacycle
Ether
Oxirane
Dialkyl ether
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	6.59	ChemAxon
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.31 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	170.52 m³·mol⁻¹	ChemAxon
Polarizability	69.77 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

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KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

Not Available

PubChem Compound

162814365

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosane]-2'(10'),4',6',8'-tetraen-17'-one (NP0253469)

MOL for NP0253469 (15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosane]-2'(10'),4',6',8'-tetraen-17'-one)

3D MOL for NP0253469 (15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosane]-2'(10'),4',6',8'-tetraen-17'-one)

3D SDF for NP0253469 (15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosane]-2'(10'),4',6',8'-tetraen-17'-one)

3D-SDF for NP0253469 (15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosane]-2'(10'),4',6',8'-tetraen-17'-one)

PDB for NP0253469 (15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosane]-2'(10'),4',6',8'-tetraen-17'-one)

3D PDB for NP0253469 (15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosane]-2'(10'),4',6',8'-tetraen-17'-one)

SMILES for NP0253469 (15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosane]-2'(10'),4',6',8'-tetraen-17'-one)

INCHI for NP0253469 (15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosane]-2'(10'),4',6',8'-tetraen-17'-one)

Structure for NP0253469 (15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosane]-2'(10'),4',6',8'-tetraen-17'-one)

3D Structure for NP0253469 (15'-hydroxy-3-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-en-1-yl)-1,3-dioxan-4-yl]-1',20'-dimethyl-8'-(3-methylbut-2-en-1-yl)-3'-azaspiro[oxirane-2,16'-pentacyclo[10.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]icosane]-2'(10'),4',6',8'-tetraen-17'-one)