NP-MRD: Showing NP-Card for 1-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6,7-pentol (NP0149432)

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Record Information

Version

2.0

Created at

2022-09-02 05:19:23 UTC

Updated at

2022-09-02 05:19:23 UTC

NP-MRD ID

NP0149432

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6,7-pentol

Description

14-{5-[2-({4,5-Dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,6,8,10,12-pentol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 1-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6,7-pentol is found in Acodontaster conspicuus. Based on a literature review very few articles have been published on 14-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-5,6,8,10,12-pentol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207192D          

 53 58  0  0  0  0            999 V2000
    2.3006  -10.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716  -10.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -8.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -9.7382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863  -10.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152  -10.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -8.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -7.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -7.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1297   -7.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1297   -6.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8441   -6.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -6.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4152   -5.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -6.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -6.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -8.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -7.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5302   -9.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372   -9.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727  -10.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -9.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1977   -8.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -8.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -7.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2596   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116   -8.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186   -8.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735   -7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6805   -7.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2325   -7.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0395   -7.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9776   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5296   -9.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -8.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9157   -9.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677  -10.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087   -9.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -9.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3017   -9.8038    0.0000 O   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
  8  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
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 39 52  1  0  0  0  0
 34 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

121126  0  0  0  0  0  0  0  0999 V2000
    1.6571   -2.5244   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6848   -1.6033   -1.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9423    0.0726    0.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0829   -0.6344    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9447   -1.9771    1.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8478   -3.3336    0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164   -4.0350    1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8786   -3.4020    2.2938 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7286   -3.0311    3.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4036   -2.2907    1.4642 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9895   -1.3551    2.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903   -1.5253    0.7421 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5113   -0.1656    0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8378    0.3885   -0.4277 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1277    0.9483   -0.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2032    1.9044    0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4163    3.1016    0.1942 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6158    4.1074    1.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456    2.6753    0.1613 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1678    3.6803   -0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8464    1.4746   -0.7425 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8005   -0.1612   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8219    2.1776   -2.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7770    0.9870   -1.7134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8353   -0.2197   -2.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5236    1.1117   -0.8967 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.9709   -1.4643    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 98  1  0
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 36 97  1  0
M  END


  Mrv1652309022207192D          

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 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0149432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(CCOC1OCC(O)C(O)C1OC1OCC(O)C(O)C1O)CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(O)CC21O

> <INCHI_IDENTIFIER>
InChI=1S/C39H68O14/c1-18(2)20(10-13-50-36-33(31(47)26(44)17-52-36)53-35-32(48)30(46)25(43)16-51-35)7-6-19(3)21-14-23(41)34-37(21,4)12-9-27-38(5)11-8-22(40)29(45)28(38)24(42)15-39(27,34)49/h18-36,40-49H,6-17H2,1-5H3

> <INCHI_KEY>
AVXRLJZQHTXQHK-UHFFFAOYSA-N

> <FORMULA>
C39H68O14

> <MOLECULAR_WEIGHT>
760.959

> <EXACT_MASS>
760.46090687

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
83.67998168445993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,10,12-pentol

> <ALOGPS_LOGP>
-0.02

> <JCHEM_LOGP>
-0.386990998666666

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.766329968126591

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.128367046764597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.150855358862956

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999997

> <JCHEM_REFRACTIVITY>
189.6568

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,10,12-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       4.294 -18.948   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.961 -18.178   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.627 -18.948   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.961 -16.638   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.627 -15.868   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.293 -16.638   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.040 -15.868   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.374 -16.638   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.374 -18.178   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.708 -18.948   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.041 -18.178   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.375 -18.948   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.041 -16.638   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.375 -15.868   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.708 -15.868   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.708 -14.328   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.041 -13.558   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.375 -14.328   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.709 -13.558   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.709 -12.018   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -9.042 -11.248   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.375 -11.248   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.375  -9.708   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.041 -12.018   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.708 -11.248   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.294 -15.868   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.628 -16.638   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.962 -15.868   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.962 -14.328   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.295 -16.638   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.456 -18.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.963 -18.490   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.589 -19.897   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.733 -17.156   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.702 -16.012   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.558 -14.981   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.178 -14.547   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.685 -14.227   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.715 -15.371   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.221 -15.051   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.191 -13.907   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.697 -13.586   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.204 -13.266   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.234 -14.411   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.740 -14.091   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.758 -15.875   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.789 -17.020   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.252 -16.196   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.776 -17.660   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      15.806 -18.805   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.270 -17.980   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.239 -16.836   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.763 -18.301   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   26                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    8   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24                                                            
CONECT   26    4   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   52                                                  
CONECT   35   34   30   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   52                                                  
CONECT   40   39   41   42   48                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   40   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   39   34   53                                             
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₈O₁₄

Average Mass

760.9590 Da

Monoisotopic Mass

760.46091 Da

IUPAC Name

14-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,10,12-pentol

Traditional Name

14-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,6,8,10,12-pentol

CAS Registry Number

Not Available

SMILES

CC(C)C(CCOC1OCC(O)C(O)C1OC1OCC(O)C(O)C1O)CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(O)CC21O

InChI Identifier

InChI=1S/C39H68O14/c1-18(2)20(10-13-50-36-33(31(47)26(44)17-52-36)53-35-32(48)30(46)25(43)16-51-35)7-6-19(3)21-14-23(41)34-37(21,4)12-9-27-38(5)11-8-22(40)29(45)28(38)24(42)15-39(27,34)49/h18-36,40-49H,6-17H2,1-5H3

InChI Key

AVXRLJZQHTXQHK-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
Acodontaster conspicuus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
3-hydroxysteroid
4-hydroxysteroid
6-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen 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	-0.02	ALOGPS
logP	-0.39	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	239.22 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	189.66 m³·mol⁻¹	ChemAxon
Polarizability	83.68 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

73836455

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6,7-pentol (NP0149432)

MOL for NP0149432 (1-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6,7-pentol)

3D MOL for NP0149432 (1-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6,7-pentol)

3D SDF for NP0149432 (1-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6,7-pentol)

3D-SDF for NP0149432 (1-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6,7-pentol)

PDB for NP0149432 (1-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6,7-pentol)

3D PDB for NP0149432 (1-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6,7-pentol)

SMILES for NP0149432 (1-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6,7-pentol)

INCHI for NP0149432 (1-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6,7-pentol)

Structure for NP0149432 (1-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6,7-pentol)

3D Structure for NP0149432 (1-{5-[2-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)ethyl]-6-methylheptan-2-yl}-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthrene-3,3b,5,6,7-pentol)