NP-MRD: Showing NP-Card for (1s,2s,4s,5s,7r,8s,9r,10s,16s,28z,33s,34s,36r,37r)-4,9,10,33-tetrahydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone (NP0181490)

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Record Information

Version

2.0

Created at

2022-09-03 20:00:53 UTC

Updated at

2022-09-03 20:00:53 UTC

NP-MRD ID

NP0181490

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,5s,7r,8s,9r,10s,16s,28z,33s,34s,36r,37r)-4,9,10,33-tetrahydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1⁴,⁸.0²,¹⁶.0⁵,⁷.0¹⁰,¹⁴.0¹⁶,³⁹.0³³,³⁷.0³⁴,³⁶.0¹⁵,⁴⁰]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032222002D          

 53 62  0  0  1  0            999 V2000
    4.0658   -1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6611   -3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -4.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -4.7709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5280   -5.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7215   -2.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -1.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8216   -3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
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 28 29  1  0  0  0  0
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 32 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 14 36  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  6  0  0  0
 39 38  1  6  0  0  0
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 39 40  1  0  0  0  0
  9 40  1  0  0  0  0
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  6 42  1  0  0  0  0
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M  END

     RDKit          3D

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 12 13  2  0
  6 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  0
 52 53  2  0
 52  2  1  0
 49  3  1  0
 10  4  1  0
 44 42  1  0
 45  5  1  0
 10  9  1  0
 17 40  1  0
 37 39  1  0
 17 18  1  0
 12 14  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  6
 41 83  1  0
 41 84  1  0
 41 85  1  0
 39 82  1  1
 38 80  1  0
 38 81  1  0
 37 79  1  1
 19 64  1  0
 20 65  1  0
 20 66  1  0
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 36 77  1  0
 36 78  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  1
 42 86  1  1
 43 87  1  0
 43 88  1  0
 44 89  1  1
 46 90  1  0
 46 91  1  0
 46 92  1  0
 47 93  1  6
 48 94  1  0
 50 95  1  0
M  END


  Mrv1652309032222002D          

 53 62  0  0  1  0            999 V2000
    4.0658   -1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995   -2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690   -3.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6611   -3.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583   -4.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410   -4.7709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5280   -5.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -4.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1322   -3.5227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9237   -3.0852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7215   -2.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0970   -2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712   -1.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5305   -3.3519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7228   -3.6258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1546   -3.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656   -4.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -5.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675   -6.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8540   -6.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -6.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -7.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -8.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902   -7.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -6.9293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569   -6.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6731   -7.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427   -5.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0366   -4.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216   -3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0997   -4.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763   -2.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407   -1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814   -2.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2411   -2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -3.3129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2985   -2.7977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5850   -1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   -5.5623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5392   -6.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -5.5865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3411   -4.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8105   -5.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -4.3407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0444   -4.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437   -3.5130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1413   -3.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529   -2.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2930   -2.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835   -1.1954    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 14 36  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  6  0  0  0
 39 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
  9 40  1  0  0  0  0
 17 40  1  0  0  0  0
 40 41  1  6  0  0  0
  6 42  1  0  0  0  0
 42 43  1  6  0  0  0
 44 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0181490

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C2C3=C4[C@](O)(C[C@H]5[C@@]6(C)[C@@H]7C[C@@H]7[C@@]7(O)COC(=O)\C=C(C)/COC(=O)CCC(=O)OCC8=C(C[C@H]67)[C@]35OC8=O)[C@H]3C[C@H]3[C@]4(C)[C@@H](O)[C@@]2(O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H42O14/c1-15-7-27(42)51-14-37(47)22-8-19(22)34(3)23(37)10-18-17(13-50-26(41)6-5-25(40)49-12-15)32(44)52-38(18)24(34)11-36(46)21-9-20(21)35(4)30(36)29(38)28-16(2)31(43)53-39(28,48)33(35)45/h7,19-24,33,45-48H,5-6,8-14H2,1-4H3/b15-7-/t19-,20-,21+,22+,23-,24+,33-,34-,35+,36+,37+,38-,39+/m1/s1

> <INCHI_KEY>
SHDVXCYXBYXGAR-UGXHUYLMSA-N

> <FORMULA>
C39H42O14

> <MOLECULAR_WEIGHT>
734.751

> <EXACT_MASS>
734.257456032

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.03752873320025

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5S,7R,8S,9R,10S,16S,28Z,33S,34S,36R,37R)-4,9,10,33-tetrahydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone

> <JCHEM_LOGP>
0.2178266309999977

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.143914020428106

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.280872083629156

> <JCHEM_PKA_STRONGEST_BASIC>
-3.275099914847819

> <JCHEM_POLAR_SURFACE_AREA>
212.41999999999996

> <JCHEM_REFRACTIVITY>
178.21840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5S,7R,8S,9R,10S,16S,28Z,33S,34S,36R,37R)-4,9,10,33-tetrahydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       7.589  -2.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.399  -4.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.342  -6.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.834  -6.683   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.829  -8.140   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.490  -8.906   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.719 -10.238   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.155  -8.123   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.980  -6.576   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.458  -5.759   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.947  -5.598   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.648  -4.342   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.280  -3.124   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.654  -3.350   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.075  -4.193   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.388  -4.326   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.857  -6.257   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.349  -6.768   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.289  -7.336   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.616  -8.371   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.167  -9.879   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.926 -11.278   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.594 -12.245   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.850 -12.570   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.111 -13.537   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.608 -15.086   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.702 -13.616   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.138 -12.935   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.440 -12.024   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.590 -13.243   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.973 -10.533   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.402  -9.041   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.000  -7.188   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.653  -7.880   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       9.289  -5.256   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.476  -3.641   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.085  -4.795   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.450  -4.913   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.420  -6.184   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.424  -5.222   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.959  -3.403   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.876 -10.383   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.607 -11.739   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.415 -10.428   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.103  -8.970   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.980 -10.689   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.674  -8.103   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.283  -8.662   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.788  -6.558   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.464  -6.914   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.739  -5.346   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.880  -4.068   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.236  -2.231   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4   49                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6   45                                                  
CONECT    6    5    7    8   42                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   40                                                  
CONECT   10    9    4   11   15                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   36                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   40                                                  
CONECT   18   17   19   20   37                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   14                                                       
CONECT   37   18   38   39                                                  
CONECT   38   37   39                                                       
CONECT   39   38   37   40                                                  
CONECT   40   39    9   17   41                                             
CONECT   41   40                                                            
CONECT   42    6   43   44                                                  
CONECT   43   42   44                                                       
CONECT   44   43   42   45                                                  
CONECT   45   44    5   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    3   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51    2   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₂O₁₄

Average Mass

734.7510 Da

Monoisotopic Mass

734.25746 Da

IUPAC Name

(1S,2S,4S,5S,7R,8S,9R,10S,16S,28Z,33S,34S,36R,37R)-4,9,10,33-tetrahydroxy-1,8,13,28-tetramethyl-11,17,21,26,31-pentaoxadecacyclo[17.17.3.1^{4,8}.0^{2,16}.0^{5,7}.0^{10,14}.0^{16,39}.0^{33,37}.0^{34,36}.0^{15,40}]tetraconta-13,15(40),19(39),28-tetraene-12,18,22,25,30-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=C2C3=C4[C@](O)(C[C@H]5[C@@]6(C)[C@@H]7C[C@@H]7[C@@]7(O)COC(=O)\C=C(C)/COC(=O)CCC(=O)OCC8=C(C[C@H]67)[C@]35OC8=O)[C@H]3C[C@H]3[C@]4(C)[C@@H](O)[C@@]2(O)OC1=O

InChI Identifier

InChI=1S/C39H42O14/c1-15-7-27(42)51-14-37(47)22-8-19(22)34(3)23(37)10-18-17(13-50-26(41)6-5-25(40)49-12-15)32(44)52-38(18)24(34)11-36(46)21-9-20(21)35(4)30(36)29(38)28-16(2)31(43)53-39(28,48)33(35)45/h7,19-24,33,45-48H,5-6,8-14H2,1-4H3/b15-7-/t19-,20-,21+,22+,23-,24+,33-,34-,35+,36+,37+,38-,39+/m1/s1

InChI Key

SHDVXCYXBYXGAR-UGXHUYLMSA-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
Chloranthus spicatus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	0.22	ChemAxon
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	212.42 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	178.22 m³·mol⁻¹	ChemAxon
Polarizability	73.04 Å³	ChemAxon
Number of Rings	10	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

Not Available

References

General References

LOTUS database [Link]