NP-MRD: Showing NP-Card for 5a,8,8,11a-tetramethyl-3-methylidene-dodecahydro-5-oxatetraphene-1,2,4,6,12a-pentol (NP0223020)

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Record Information

Version

2.0

Created at

2022-09-06 01:00:20 UTC

Updated at

2022-09-06 01:00:20 UTC

NP-MRD ID

NP0223020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5a,8,8,11a-tetramethyl-3-methylidene-dodecahydro-5-oxatetraphene-1,2,4,6,12a-pentol

Description

5A,8,8,11a-tetramethyl-3-methylidene-hexadecahydro-1H-5-oxatetraphene-1,2,4,6,12a-pentol belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. 5A,8,8,11a-tetramethyl-3-methylidene-hexadecahydro-1H-5-oxatetraphene-1,2,4,6,12a-pentol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171515552D          

 28 31  0  0  0  0            999 V2000
    2.2177   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    0.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -3.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -3.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    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
  2  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
 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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  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
  7 28  1  0  0  0  0
 13 28  1  0  0  0  0
M  END

     RDKit          3D

 64 67  0  0  0  0  0  0  0  0999 V2000
    5.9789   -1.0474   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537   -0.4558   -0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895   -1.2416   -0.8828 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5271   -1.1878   -2.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -0.8184   -0.1155 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3620   -1.3233   -0.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -1.2456    0.0234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5447   -2.1795    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    0.1495    0.4326 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9999    1.0686   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    0.6138    0.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3314    0.8338    1.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711    1.5380   -0.3821 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9335    2.1069   -1.6013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    1.0143   -0.4725 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6055    1.5412    0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903    0.7102    0.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4438    1.7258    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577    1.4896   -0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    1.5155   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968    0.4994   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246    0.0532    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3603    1.2074    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449   -1.0806    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159   -0.3401    0.6630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2133   -1.6572   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9137   -1.8799   -0.7070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9398   -1.5961   -2.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8586   -0.4734    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0203   -2.1275   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8754   -2.3328   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -1.6086   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010   -1.3969    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2250   -2.9894    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -2.7154    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.6265    2.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    0.1998    1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    2.1171   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    0.8465   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    0.0177    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.4485    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724    1.4546   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    1.3826   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0537    1.5227    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    1.8465    2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    2.7653    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034    1.4041    2.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    2.5575   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9432    1.1070   -1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    2.5310   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    1.4790   -2.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0723   -0.3474   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477    0.9277   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4470    1.2791    0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    0.9609    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    2.1779    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8530   -1.0636    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4343   -2.0792    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7915   -0.8633    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.5569    1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -1.8166   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -2.5115    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -2.9983   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -1.5324   -2.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 24  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 18  1  1
 17 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27  7  1  0
  7  8  1  1
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  0
  2  1  2  3
  2 15  1  0
 15 16  1  0
 15 13  1  0
 13 14  1  0
 13 11  1  0
 11 12  1  1
 11 10  1  0
 10  9  1  0
 25 22  1  0
  9  7  1  0
  9 17  1  0
 11  5  1  0
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 24 59  1  0
 21 52  1  0
 21 53  1  0
 20 50  1  0
 20 51  1  0
 19 48  1  0
 19 49  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 25 60  1  1
 26 61  1  0
 26 62  1  0
 27 63  1  6
 28 64  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  5 33  1  1
  3 31  1  1
  4 32  1  0
  1 29  1  0
  1 30  1  0
 15 43  1  6
 16 44  1  0
 13 41  1  1
 14 42  1  0
 12 40  1  0
 10 38  1  0
 10 39  1  0
  9 37  1  1
M  END


  Mrv1533004171515552D          

 28 31  0  0  0  0            999 V2000
    2.2177   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226   -0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    0.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -0.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -1.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230   -1.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -0.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631   -1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732   -1.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931   -2.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4332   -3.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -2.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129   -3.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2728   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7327   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926   -1.7507    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
  2  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
 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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  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
  7 28  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223020

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCCC2(C)C1CC(O)C1(C)OC3C(O)C(=C)C(O)C(O)C3(O)CC21

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O6/c1-11-15(24)17(26)22(27)10-13-20(4)8-6-7-19(2,3)12(20)9-14(23)21(13,5)28-18(22)16(11)25/h12-18,23-27H,1,6-10H2,2-5H3

> <INCHI_KEY>
PSCOWRGKNBHDKG-UHFFFAOYSA-N

> <FORMULA>
C22H36O6

> <MOLECULAR_WEIGHT>
396.524

> <EXACT_MASS>
396.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
43.65863607729817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5a,8,8,11a-tetramethyl-3-methylidene-hexadecahydro-1H-5-oxatetraphene-1,2,4,6,12a-pentol

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.5821089503333337

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.212102281523197

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.407377153355878

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2442243836773788

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
103.1301

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5a,8,8,11a-tetramethyl-3-methylidene-dodecahydro-5-oxatetraphene-1,2,4,6,12a-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       4.140  -2.442   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.660  -2.686   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.636  -1.146   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.156  -4.141   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.164  -5.305   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.677  -5.014   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.181  -3.559   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.189  -4.723   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.172  -2.395   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.677  -0.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.189  -0.649   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.693   0.807   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.197  -1.813   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.701  -0.358   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.709  -1.522   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.717  -2.686   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.230  -2.395   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.734  -0.940   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.238  -3.559   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.750  -3.268   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.734  -5.014   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.742  -6.178   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      13.221  -5.305   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.717  -6.760   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.213  -4.141   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.709  -5.596   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.701  -4.432   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.693  -3.268   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   28                                             
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   28                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27    7   13                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₆O₆

Average Mass

396.5240 Da

Monoisotopic Mass

396.25119 Da

IUPAC Name

5a,8,8,11a-tetramethyl-3-methylidene-hexadecahydro-1H-5-oxatetraphene-1,2,4,6,12a-pentol

Traditional Name

5a,8,8,11a-tetramethyl-3-methylidene-dodecahydro-5-oxatetraphene-1,2,4,6,12a-pentol

CAS Registry Number

Not Available

SMILES

CC1(C)CCCC2(C)C1CC(O)C1(C)OC3C(O)C(=C)C(O)C(O)C3(O)CC21

InChI Identifier

InChI=1S/C22H36O6/c1-11-15(24)17(26)22(27)10-13-20(4)8-6-7-19(2,3)12(20)9-14(23)21(13,5)28-18(22)16(11)25/h12-18,23-27H,1,6-10H2,2-5H3

InChI Key

PSCOWRGKNBHDKG-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 isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

Isoflavanols

Alternative Parents

Substituents

Isoflavanol
Naphthopyran
Naphthalene
Cyclitol or derivatives
Pyran
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.06	ALOGPS
logP	0.58	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.41	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	110.38 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	103.13 m³·mol⁻¹	ChemAxon
Polarizability	43.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

73299235

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5a,8,8,11a-tetramethyl-3-methylidene-dodecahydro-5-oxatetraphene-1,2,4,6,12a-pentol (NP0223020)

MOL for NP0223020 (5a,8,8,11a-tetramethyl-3-methylidene-dodecahydro-5-oxatetraphene-1,2,4,6,12a-pentol)

3D MOL for NP0223020 (5a,8,8,11a-tetramethyl-3-methylidene-dodecahydro-5-oxatetraphene-1,2,4,6,12a-pentol)

3D SDF for NP0223020 (5a,8,8,11a-tetramethyl-3-methylidene-dodecahydro-5-oxatetraphene-1,2,4,6,12a-pentol)

3D-SDF for NP0223020 (5a,8,8,11a-tetramethyl-3-methylidene-dodecahydro-5-oxatetraphene-1,2,4,6,12a-pentol)

PDB for NP0223020 (5a,8,8,11a-tetramethyl-3-methylidene-dodecahydro-5-oxatetraphene-1,2,4,6,12a-pentol)

3D PDB for NP0223020 (5a,8,8,11a-tetramethyl-3-methylidene-dodecahydro-5-oxatetraphene-1,2,4,6,12a-pentol)

SMILES for NP0223020 (5a,8,8,11a-tetramethyl-3-methylidene-dodecahydro-5-oxatetraphene-1,2,4,6,12a-pentol)

INCHI for NP0223020 (5a,8,8,11a-tetramethyl-3-methylidene-dodecahydro-5-oxatetraphene-1,2,4,6,12a-pentol)

Structure for NP0223020 (5a,8,8,11a-tetramethyl-3-methylidene-dodecahydro-5-oxatetraphene-1,2,4,6,12a-pentol)

3D Structure for NP0223020 (5a,8,8,11a-tetramethyl-3-methylidene-dodecahydro-5-oxatetraphene-1,2,4,6,12a-pentol)