NP-MRD: Showing NP-Card for 3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol (NP0223879)

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Record Information

Version

2.0

Created at

2022-09-06 02:06:03 UTC

Updated at

2022-09-06 02:06:04 UTC

NP-MRD ID

NP0223879

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol

Description

3,16-Bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]Hexacosane-3,11,16,24-tetrol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol is found in Scapania undulata. 3,16-Bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]Hexacosane-3,11,16,24-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241507072D          

 46 50  0  0  0  0            999 V2000
    1.4612   -3.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -2.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -1.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -0.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7131   -1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777   -0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084   -2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -2.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -3.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -4.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -3.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972   -3.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111   -4.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712   -5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    0.9632    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 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
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
  7 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 11 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END


  Mrv1533004241507072D          

 46 50  0  0  0  0            999 V2000
    1.4612   -3.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258   -2.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9453   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7379   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707   -1.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -0.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121   -0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919   -0.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8900   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7131   -1.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777   -0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4937   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7011   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9084   -2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158   -2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -2.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -2.6435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7195   -3.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -4.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397   -3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -3.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972   -3.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111   -4.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712   -5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0279    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677    0.9632    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 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
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
  7 37  1  0  0  0  0
 37 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 11 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0223879

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCCC2(C)C3CC(O)(OC4(C)CCC5(O)C(C)(C)CCCC5(C)C4CC(O)(OC3(C)CCC12O)C(=C)C=C)C(=C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C40H64O6/c1-13-27(3)37(41)25-29-33(9)19-15-17-31(5,6)39(33,43)24-22-36(29,12)46-38(42,28(4)14-2)26-30-34(10)20-16-18-32(7,8)40(34,44)23-21-35(30,11)45-37/h13-14,29-30,41-44H,1-4,15-26H2,5-12H3

> <INCHI_KEY>
HPZIYQOGYQSBFK-UHFFFAOYSA-N

> <FORMULA>
C40H64O6

> <MOLECULAR_WEIGHT>
640.946

> <EXACT_MASS>
640.470289781

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
73.60621716147503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
7.471161131333332

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.748647371388303

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.148797343530347

> <JCHEM_PKA_STRONGEST_BASIC>
-3.218247966651158

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
184.225

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.728  -6.449   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.891  -4.918   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.355  -5.022   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.521  -3.423   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.631  -2.355   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.111  -2.782   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.481  -4.277   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.590  -3.209   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.960  -4.704   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.070  -3.636   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.700  -2.142   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.292  -2.765   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.810  -1.074   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.289  -1.501   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.919  -0.006   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.399  -0.433   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.879  -0.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.248  -2.355   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.358  -1.287   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.728  -2.782   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.264  -2.678   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.892  -1.251   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.098  -4.277   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.988  -5.345   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.509  -4.918   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.139  -3.423   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.029  -4.491   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.659  -2.996   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.549  -4.064   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.919  -5.558   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.327  -4.935   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.810  -6.626   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.330  -6.199   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.700  -7.694   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.220  -7.267   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.741  -6.840   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.371  -5.345   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.261  -6.413   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.778  -6.837   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.315  -6.732   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.101  -8.220   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.960  -9.498   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.841  -0.863   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.305  -0.968   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.519   0.520   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.660   1.798   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   37                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   37                                             
CONECT    8    7                                                            
CONECT    9    7   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   43                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   28                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   26                                             
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   18   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   14   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32   39                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32    9   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    2    7   38                                             
CONECT   38   37                                                            
CONECT   39   30   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   11   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₄O₆

Average Mass

640.9460 Da

Monoisotopic Mass

640.47029 Da

IUPAC Name

3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol

Traditional Name

3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol

CAS Registry Number

Not Available

SMILES

CC1(C)CCCC2(C)C3CC(O)(OC4(C)CCC5(O)C(C)(C)CCCC5(C)C4CC(O)(OC3(C)CCC12O)C(=C)C=C)C(=C)C=C

InChI Identifier

InChI=1S/C40H64O6/c1-13-27(3)37(41)25-29-33(9)19-15-17-31(5,6)39(33,43)24-22-36(29,12)46-38(42,28(4)14-2)26-30-34(10)20-16-18-32(7,8)40(34,44)23-21-35(30,11)45-37/h13-14,29-30,41-44H,1-4,15-26H2,5-12H3

InChI Key

HPZIYQOGYQSBFK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scapania undulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Tertiary alcohol
Cyclic alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.54	ALOGPS
logP	7.47	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.15	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	184.22 m³·mol⁻¹	ChemAxon
Polarizability	73.61 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol (NP0223879)

MOL for NP0223879 (3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol)

3D MOL for NP0223879 (3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol)

3D SDF for NP0223879 (3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol)

3D-SDF for NP0223879 (3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol)

PDB for NP0223879 (3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol)

3D PDB for NP0223879 (3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol)

SMILES for NP0223879 (3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol)

INCHI for NP0223879 (3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol)

Structure for NP0223879 (3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol)

3D Structure for NP0223879 (3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.0⁵,¹⁴.0⁶,¹¹.0¹⁹,²⁴]hexacosane-3,11,16,24-tetrol)