NP-MRD: Showing NP-Card for 4-(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)-2-({6-[3,3b,5,7-tetrakis(acetyloxy)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxy)oxolan-3-yl acetate (NP0185514)

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Record Information

Version

2.0

Created at

2022-09-04 00:56:49 UTC

Updated at

2022-09-04 00:56:49 UTC

NP-MRD ID

NP0185514

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)-2-({6-[3,3b,5,7-tetrakis(acetyloxy)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxy)oxolan-3-yl acetate

Description

5,8,10-Tris(acetyloxy)-14-(5-{[3,4-bis(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)oxolan-2-yl]oxy}-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-12-yl acetate belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. Based on a literature review very few articles have been published on 5,8,10-tris(acetyloxy)-14-(5-{[3,4-bis(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)oxolan-2-yl]oxy}-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-12-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202562D          

 73 78  0  0  0  0            999 V2000
    3.1468    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    3.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    2.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3834    2.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573    0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    0.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -0.8906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4052   -4.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -5.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0230   -4.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1540   -2.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9661   -2.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -5.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267   -5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585   -4.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070   -6.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4024   -5.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -5.5506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -2.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    0.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793   -0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620    0.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8215    1.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    2.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8116    2.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    3.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905    3.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    3.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    3.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912    3.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9643    4.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    5.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    5.8879    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
  9 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 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  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 31 41  1  0  0  0  0
 41 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  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 30 48  1  0  0  0  0
 25 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 13 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 11 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 56 61  1  0  0  0  0
  9 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
  6 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 66 69  1  0  0  0  0
  3 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  2  0  0  0  0
M  END

     RDKit          3D

155160  0  0  0  0  0  0  0  0999 V2000
   -9.1388    2.1915    2.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5544    1.2251    2.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9464    0.2175    2.7989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4922    0.1507    2.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3675   -0.9752   -1.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -1.4549   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0049   -4.4542   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0632   -1.9233    3.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042202562D          

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 19 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
 22 24  2  0  0  0  0
 20 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 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  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 31 41  1  0  0  0  0
 41 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  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 30 48  1  0  0  0  0
 25 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 13 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 11 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 56 61  1  0  0  0  0
  9 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
  6 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 66 69  1  0  0  0  0
  3 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0185514

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1COC(OCC2OC(OC(CCC(C)C3CC(OC(C)=O)C4C3(C)CCC3C5(C)CCC(CC5C(CC43OC(C)=O)OC(C)=O)OC(C)=O)C(C)C)C(OC(C)=O)C2OC(C)=O)C(OC)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C53H82O20/c1-26(2)38(71-50-47(70-33(9)59)45(69-32(8)58)42(72-50)25-64-49-46(62-14)44(68-31(7)57)41(61-13)24-63-49)16-15-27(3)36-22-39(66-29(5)55)48-52(36,12)20-18-43-51(11)19-17-35(65-28(4)54)21-37(51)40(67-30(6)56)23-53(43,48)73-34(10)60/h26-27,35-50H,15-25H2,1-14H3

> <INCHI_KEY>
GNMCXACZUSMMLB-UHFFFAOYSA-N

> <FORMULA>
C53H82O20

> <MOLECULAR_WEIGHT>
1039.219

> <EXACT_MASS>
1038.53994504

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
113.26186753703992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)-2-({2-methyl-6-[5,8,10,12-tetrakis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptan-3-yl}oxy)oxolan-3-yl acetate

> <JCHEM_LOGP>
4.416812819333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5105357905067804

> <JCHEM_POLAR_SURFACE_AREA>
239.47999999999996

> <JCHEM_REFRACTIVITY>
252.47120000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)-2-({2-methyl-6-[5,8,10,12-tetrakis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptan-3-yl}oxy)oxolan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       5.874   6.547   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.516   7.273   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.208   6.460   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.258   4.921   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.950   4.108   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.592   4.834   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.716   4.021   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.666   2.482   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.974   1.669   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.085   0.133   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.580  -0.236   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.160  -1.662   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.215  -2.878   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.690  -2.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.623  -8.771   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.315  -9.584   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.365 -11.123   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.043  -8.858   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.354  -5.288   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.831  -3.839   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.870  -5.559   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.867  -9.726   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.383  -9.997   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.376  -8.820   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.906 -11.445   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.312  -7.735   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.835  -9.184   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.351  -9.455   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.843 -10.361   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.795  -4.305   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.850  -5.521   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.321  -4.515   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.393   1.072   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.929   1.183   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -6.793  -0.092   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.121  -1.477   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -8.329   0.020   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -3.400   2.249   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -3.769   3.744   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -5.248   4.172   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -6.359   3.105   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -5.617   5.668   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.542   6.373   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -0.816   7.099   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -2.124   6.287   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.850   7.186   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       1.800   8.725   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       0.442   9.452   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.866   8.639   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       0.392  10.991   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   69                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   66                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   61                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   56                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   53                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   48                                                  
CONECT   26   25   18   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   48                                                  
CONECT   31   30   32   33   41                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40   31   42                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48                                                       
CONECT   48   47   30   25   49                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   13   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   11   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   56    9   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66    6   67   69                                                  
CONECT   67   66   68                                                       
CONECT   68   67                                                            
CONECT   69   66    3   70                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  156    0
END

View in JSmol

Synonyms

Value	Source
5,8,10-Tris(acetyloxy)-14-(5-{[3,4-bis(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)oxolan-2-yl]oxy}-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-12-yl acetic acid	Generator

Chemical Formula

C₅₃H₈₂O₂₀

Average Mass

1039.2190 Da

Monoisotopic Mass

1038.53995 Da

IUPAC Name

4-(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)-2-({2-methyl-6-[5,8,10,12-tetrakis(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptan-3-yl}oxy)oxolan-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1COC(OCC2OC(OC(CCC(C)C3CC(OC(C)=O)C4C3(C)CCC3C5(C)CCC(CC5C(CC43OC(C)=O)OC(C)=O)OC(C)=O)C(C)C)C(OC(C)=O)C2OC(C)=O)C(OC)C1OC(C)=O

InChI Identifier

InChI=1S/C53H82O20/c1-26(2)38(71-50-47(70-33(9)59)45(69-32(8)58)42(72-50)25-64-49-46(62-14)44(68-31(7)57)41(61-13)24-63-49)16-15-27(3)36-22-39(66-29(5)55)48-52(36,12)20-18-43-51(11)19-17-35(65-28(4)54)21-37(51)40(67-30(6)56)23-53(43,48)73-34(10)60/h26-27,35-50H,15-25H2,1-14H3

InChI Key

GNMCXACZUSMMLB-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 bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Bile acids, alcohols and derivatives

Alternative Parents

Substituents

Bile acid, alcohol, or derivatives
Steroid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	4.42	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	239.48 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	252.47 m³·mol⁻¹	ChemAxon
Polarizability	113.26 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

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

85212464

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 4-(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)-2-({6-[3,3b,5,7-tetrakis(acetyloxy)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxy)oxolan-3-yl acetate (NP0185514)

MOL for NP0185514 (4-(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)-2-({6-[3,3b,5,7-tetrakis(acetyloxy)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxy)oxolan-3-yl acetate)

3D MOL for NP0185514 (4-(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)-2-({6-[3,3b,5,7-tetrakis(acetyloxy)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxy)oxolan-3-yl acetate)

3D SDF for NP0185514 (4-(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)-2-({6-[3,3b,5,7-tetrakis(acetyloxy)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxy)oxolan-3-yl acetate)

3D-SDF for NP0185514 (4-(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)-2-({6-[3,3b,5,7-tetrakis(acetyloxy)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxy)oxolan-3-yl acetate)

PDB for NP0185514 (4-(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)-2-({6-[3,3b,5,7-tetrakis(acetyloxy)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxy)oxolan-3-yl acetate)

3D PDB for NP0185514 (4-(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)-2-({6-[3,3b,5,7-tetrakis(acetyloxy)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxy)oxolan-3-yl acetate)

SMILES for NP0185514 (4-(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)-2-({6-[3,3b,5,7-tetrakis(acetyloxy)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxy)oxolan-3-yl acetate)

INCHI for NP0185514 (4-(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)-2-({6-[3,3b,5,7-tetrakis(acetyloxy)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxy)oxolan-3-yl acetate)

Structure for NP0185514 (4-(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)-2-({6-[3,3b,5,7-tetrakis(acetyloxy)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxy)oxolan-3-yl acetate)

3D Structure for NP0185514 (4-(acetyloxy)-5-({[4-(acetyloxy)-3,5-dimethoxyoxan-2-yl]oxy}methyl)-2-({6-[3,3b,5,7-tetrakis(acetyloxy)-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxy)oxolan-3-yl acetate)