NP-MRD: Showing NP-Card for 2,17,31,33,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde (NP0256006)

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Record Information

Version

2.0

Created at

2022-09-07 20:42:14 UTC

Updated at

2022-09-07 20:42:15 UTC

NP-MRD ID

NP0256006

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,17,31,33,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde

Description

2,17,31,33,35-Pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]Pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. 2,17,31,33,35-Pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]Pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201500132D          

 48 52  0  0  0  0            999 V2000
   -3.6517    3.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196    3.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    3.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    2.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    3.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    0.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3577    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    2.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    2.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    1.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015    0.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893   -0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7366   -1.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9598   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6107    0.5653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    0.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    3.3801    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
  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  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 16 33  1  0  0  0  0
 30 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  2  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 38  1  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
  7 48  1  0  0  0  0
M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
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   -5.0298   -1.7101    1.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4414   -3.3284    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0
  2  1  2  3
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 45 46  1  0
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 47 48  1  0
 46  4  1  0
 19 12  1  0
 32 26  1  0
 47 41  1  0
 39 17  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  1 49  1  0
  1 50  1  0
  4 54  1  1
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 13 67  1  0
 15 68  1  1
 16 69  1  0
 16 70  1  0
 18 71  1  0
 19 72  1  6
 20 73  1  0
 20 74  1  0
 22 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 24 79  1  1
 25 80  1  0
 27 81  1  0
 29 82  1  0
 34 85  1  0
 34 86  1  0
 36 87  1  0
 36 88  1  0
 36 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 31 83  1  0
 33 84  1  0
 40 95  1  0
 40 96  1  0
 42 97  1  0
 44 98  1  0
 45 99  1  0
 48100  1  0
M  END


  Mrv1533004201500132D          

 48 52  0  0  0  0            999 V2000
   -3.6517    3.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196    3.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    3.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2946    2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    2.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8593    3.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    0.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8145    0.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017   -0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1920   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5067   -0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    0.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    2.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735    2.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    1.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650    0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015    0.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893   -0.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -0.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442   -1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -1.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893    0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    1.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    0.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707    2.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2725    0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6107    0.5653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4399    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206    1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388    0.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714    3.3801    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
  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  4  0  0  0
  9 10  1  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
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 32 33  1  0  0  0  0
 16 33  1  0  0  0  0
 30 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  2  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 20 38  1  0  0  0  0
 14 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  2  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
  7 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256006

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1CCC(C)=CCCC2(C=O)C(CC3=CC2CC(C)=CC(O)C2=CC(O)=C(CC(C)=CCC3)C=C2O)CC2=CC(O)=CC1=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C42H52O6/c1-25(2)35-12-11-26(3)9-7-13-42(24-43)32-15-28(5)16-39(46)37-23-38(45)30(21-40(37)47)14-27(4)8-6-10-29(17-32)18-33(42)19-31-20-34(44)22-36(35)41(31)48/h8-9,16-17,20-24,32-33,35,39,44-48H,1,6-7,10-15,18-19H2,2-5H3

> <INCHI_KEY>
SUTFORWDNUIXFT-UHFFFAOYSA-N

> <FORMULA>
C42H52O6

> <MOLECULAR_WEIGHT>
652.872

> <EXACT_MASS>
652.376389394

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.58744777161183

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,17,30,32,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
8.915538922333337

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.742988592986622

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.141264944701742

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3237684812741985

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
197.35490000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,17,30,32,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -6.816   6.039   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.263   5.658   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.964   7.221   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.283   4.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.620   4.606   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.604   5.763   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.189   5.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.331   3.621   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.287   1.944   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.435   0.318   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.520   0.633   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.190  -0.281   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.655   0.342   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.129  -0.782   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.197  -2.028   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.358  -1.857   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.946  -0.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.032   0.874   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.668   2.331   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.773   3.461   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.257   4.030   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.850   3.990   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.737   5.346   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.205   3.062   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.721   2.623   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.148   1.122   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.710   0.805   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.073  -0.060   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.709  -1.644   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.869  -2.998   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.452  -3.750   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.854  -3.777   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.375  -3.091   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.971  -4.168   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.580   0.403   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.185   1.886   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.957   1.096   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.252   5.018   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.658  -0.962   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.579   0.272   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.109   0.092   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.030   1.326   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.607   1.055   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.421   2.741   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.892   2.921   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.971   1.687   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.059   0.607   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.253   6.309   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   45                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   48                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14   18                                             
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   39                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   38                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   16                                                       
CONECT   34   30                                                            
CONECT   35   28   36                                                       
CONECT   36   35   24   37                                                  
CONECT   37   36                                                            
CONECT   38   20                                                            
CONECT   39   14   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44    4   46                                                  
CONECT   46   45   40   47                                                  
CONECT   47   46                                                            
CONECT   48    7                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₂O₆

Average Mass

652.8720 Da

Monoisotopic Mass

652.37639 Da

IUPAC Name

2,17,30,32,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde

Traditional Name

2,17,30,32,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(=C)C1CCC(C)=CCCC2(C=O)C(CC3=CC2CC(C)=CC(O)C2=CC(O)=C(CC(C)=CCC3)C=C2O)CC2=CC(O)=CC1=C2O

InChI Identifier

InChI=1S/C42H52O6/c1-25(2)35-12-11-26(3)9-7-13-42(24-43)32-15-28(5)16-39(46)37-23-38(45)30(21-40(37)47)14-27(4)8-6-10-29(17-32)18-33(42)19-31-20-34(44)22-36(35)41(31)48/h8-9,16-17,20-24,32-33,35,39,44-48H,1,6-7,10-15,18-19H2,2-5H3

InChI Key

SUTFORWDNUIXFT-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 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-2-unsubstituted benzenoids

Direct Parent

1-hydroxy-2-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-2-unsubstituted benzenoid
Secondary alcohol
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	6.14	ALOGPS
logP	8.92	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	118.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	197.35 m³·mol⁻¹	ChemAxon
Polarizability	72.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

54742925

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,17,31,33,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde (NP0256006)

MOL for NP0256006 (2,17,31,33,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde)

3D MOL for NP0256006 (2,17,31,33,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde)

3D SDF for NP0256006 (2,17,31,33,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde)

3D-SDF for NP0256006 (2,17,31,33,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde)

PDB for NP0256006 (2,17,31,33,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde)

3D PDB for NP0256006 (2,17,31,33,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde)

SMILES for NP0256006 (2,17,31,33,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde)

INCHI for NP0256006 (2,17,31,33,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde)

Structure for NP0256006 (2,17,31,33,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde)

3D Structure for NP0256006 (2,17,31,33,35-pentahydroxy-4,11,27-trimethyl-14-(prop-1-en-2-yl)pentacyclo[27.2.2.1⁶,²³.1¹⁵,¹⁹.0⁷,²¹]pentatriaconta-1(31),3,10,15(35),16,18,23(34),26,29,32-decaene-7-carbaldehyde)