NP-MRD: Showing NP-Card for 1-acetyl-1,3a-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate (NP0255255)

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Record Information

Version

1.0

Created at

2022-09-07 19:40:59 UTC

Updated at

2022-09-07 19:40:59 UTC

NP-MRD ID

NP0255255

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-acetyl-1,3a-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate

Description

14-Acetyl-11,14-dihydroxy-5-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-16-yl acetate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 14-Acetyl-11,14-dihydroxy-5-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-16-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515142D          

 59 65  0  0  0  0            999 V2000
   -6.0628   -4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825   -3.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143   -2.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340   -1.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5658   -1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855   -0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4734   -0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9416   -0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219   -1.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1295   -0.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3810    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    0.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249    1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5370    0.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -1.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    0.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1796    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    1.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089   -0.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527   -0.3712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050   -1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3779   -1.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4704   -2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1264   -2.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4067   -3.5147    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
  3  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 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
 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 47 49  1  0  0  0  0
 41 50  1  0  0  0  0
 32 50  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 30 53  1  0  0  0  0
 53 54  1  0  0  0  0
 27 54  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
  3 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

129135  0  0  0  0  0  0  0  0999 V2000
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    9.4031   -0.4897   -0.1925 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4146   -1.3519   -0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1284   -0.9316   -0.3815 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4021   -1.9884    0.3962 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3648   -1.5485    1.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2474   -2.8128    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0936   -0.9372    0.9735 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0255255

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2C(C)OC(CC2OC)OC2C(C)OC(CC2OC)OC2CCC3(C)C4CC(OC(C)=O)C5(C)C(O)(CCC5(O)C(C)=O)C4CC=C3C2)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O15/c1-22-38(47)31(50-8)19-36(53-22)58-40-24(3)55-37(21-33(40)52-10)59-39-23(2)54-35(20-32(39)51-9)57-28-13-14-41(6)27(17-28)11-12-29-30(41)18-34(56-26(5)46)42(7)43(48,25(4)45)15-16-44(29,42)49/h11,22-24,28-40,47-49H,12-21H2,1-10H3

> <INCHI_KEY>
RRBNZAUYLICEFU-UHFFFAOYSA-N

> <FORMULA>
C44H70O15

> <MOLECULAR_WEIGHT>
839.029

> <EXACT_MASS>
838.471471554

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
92.15922269603786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-acetyl-11,14-dihydroxy-5-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl acetate

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
3.422418301

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.241747000757389

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.44071451217307

> <JCHEM_PKA_STRONGEST_BASIC>
-3.243724248407278

> <JCHEM_POLAR_SURFACE_AREA>
187.13

> <JCHEM_REFRACTIVITY>
209.60509999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-acetyl-11,14-dihydroxy-5-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl acetate

> <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     -11.317  -7.467   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -10.794  -6.019   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -11.787  -4.841   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.263  -3.393   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.256  -2.216   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -11.733  -0.767   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -10.217  -0.496   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.224  -1.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.748  -3.122   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.708  -1.402   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.185   0.046   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.178   1.223   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.694   0.952   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -10.687   2.130   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -12.202   1.859   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.669   0.317   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.676  -0.860   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.200  -2.309   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.716  -2.580   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.207  -3.486   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.691  -3.215   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.168  -1.766   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.160  -0.589   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.637   0.859   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.630   2.037   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.928  -0.140   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.935   1.037   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.458   2.486   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.419   0.766   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.163  -1.293   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.357  -2.221   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.552  -0.693   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.583  -3.153   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -13.772  -2.487   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -14.295  -3.935   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -15.811  -4.206   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -13.303  -5.112   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -13.826  -6.561   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   58                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   54                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   53                                             
CONECT   31   30                                                            
CONECT   32   30   33   50                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   41   45                                             
CONECT   40   39                                                            
CONECT   41   39   42   43   50                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   39   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   41   32   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   30   54                                                  
CONECT   54   53   27                                                       
CONECT   55    5   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56    3   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

View in JSmol

Synonyms

Value	Source
14-Acetyl-11,14-dihydroxy-5-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-16-yl acetic acid	Generator
14-Acetyl-11,14-dihydroxy-5-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl acetic acid	Generator

Chemical Formula

C₄₄H₇₀O₁₅

Average Mass

839.0290 Da

Monoisotopic Mass

838.47147 Da

IUPAC Name

14-acetyl-11,14-dihydroxy-5-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-16-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2C(C)OC(CC2OC)OC2C(C)OC(CC2OC)OC2CCC3(C)C4CC(OC(C)=O)C5(C)C(O)(CCC5(O)C(C)=O)C4CC=C3C2)OC(C)C1O

InChI Identifier

InChI=1S/C44H70O15/c1-22-38(47)31(50-8)19-36(53-22)58-40-24(3)55-37(21-33(40)52-10)59-39-23(2)54-35(20-32(39)51-9)57-28-13-14-41(6)27(17-28)11-12-29-30(41)18-34(56-26(5)46)42(7)43(48,25(4)45)15-16-44(29,42)49/h11,22-24,28-40,47-49H,12-21H2,1-10H3

InChI Key

RRBNZAUYLICEFU-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 steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Oligosaccharide
20-oxosteroid
Pregnane-skeleton
Steroid ester
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
17-hydroxysteroid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Oxane
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Ketone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	2.66	ALOGPS
logP	3.42	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.44	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	187.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	209.61 m³·mol⁻¹	ChemAxon
Polarizability	92.16 Å³	ChemAxon
Number of Rings	7	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

85271130

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-acetyl-1,3a-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate (NP0255255)

MOL for NP0255255 (1-acetyl-1,3a-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D MOL for NP0255255 (1-acetyl-1,3a-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D SDF for NP0255255 (1-acetyl-1,3a-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D-SDF for NP0255255 (1-acetyl-1,3a-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

PDB for NP0255255 (1-acetyl-1,3a-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D PDB for NP0255255 (1-acetyl-1,3a-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

SMILES for NP0255255 (1-acetyl-1,3a-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

INCHI for NP0255255 (1-acetyl-1,3a-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

Structure for NP0255255 (1-acetyl-1,3a-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)

3D Structure for NP0255255 (1-acetyl-1,3a-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-2h,3h,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-11-yl acetate)