NP-MRD: Showing NP-Card for 6-{[3a,3b-dihydroxy-9a,11a-dimethyl-3-oxo-1-(5-oxo-2h-furan-3-yl)-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate (NP0313719)

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Record Information

Version

2.0

Created at

2022-09-11 11:26:47 UTC

Updated at

2022-09-11 11:26:47 UTC

NP-MRD ID

NP0313719

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[3a,3b-dihydroxy-9a,11a-dimethyl-3-oxo-1-(5-oxo-2h-furan-3-yl)-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate

Description

6-{[10,11-Dihydroxy-2,15-dimethyl-12-oxo-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. 6-{[10,11-Dihydroxy-2,15-dimethyl-12-oxo-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241502462D          

 60 67  0  0  0  0            999 V2000
   13.1420   -4.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4223   -3.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8905   -2.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1708   -1.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6390   -1.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8269   -1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4829   -0.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2026   -1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    1.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    1.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    1.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7345   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4542   -3.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5466   -2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9829   -1.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2632   -0.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5148   -2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3269   -2.2100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2345   -3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7663   -3.7619    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
 12 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
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 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
 26 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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 31 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 28 50  1  0  0  0  0
 23 50  1  0  0  0  0
  9 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
  6 53  1  0  0  0  0
 53 54  1  0  0  0  0
  4 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
  2 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END

     RDKit          3D

122129  0  0  0  0  0  0  0  0999 V2000
    3.3682   -0.1675    5.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2630    0.3640    4.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    1.4475    3.8762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -0.2111    3.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3663    1.8448 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1230    0.8121    1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666   -0.3521    1.2440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7519    0.0106    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -0.0130    0.6762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9324   -0.9998   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3250   -1.0282    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819    0.3327    0.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8992    0.4956    2.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738    1.3691    0.1700 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6318    2.7492    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535    2.8965   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9206    1.7163    0.2298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5753    1.9723    1.4671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2687    0.3963    0.3260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2095   -0.5332    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6449   -0.1967    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0098    0.4884   -0.3527 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3777    1.1104   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0201   -0.5567   -1.4433 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3748   -1.1349   -1.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0291   -1.0764   -2.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1613   -1.8517   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4446    0.1155   -2.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4616    1.0883   -2.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4102    1.3552   -2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6662    2.7949   -1.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    1.3836    0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716   -1.4349    0.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705   -1.1218   -0.0107 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4215   -2.3091   -0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128   -0.5237    0.7807 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9273    0.2601    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423   -0.1248   -0.0128 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0833    0.8690    0.5259 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3015    0.2400    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9251   -0.2867   -0.4716 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2477    0.0748   -0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018   -1.0370   -0.5878 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9259   -1.0696   -1.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1185    0.1608   -1.6765 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6560   -0.4459   -2.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944   -0.3264   -1.4329 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5783   -1.6627   -1.7650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2666   -0.8498    5.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   -0.8006    5.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    0.6666    6.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092    1.2943    1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    1.2887    0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    1.5864    2.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3029   -0.6288    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0011   -0.7918   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0256   -1.5255   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523   -1.6489    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241502462D          

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M  END
> <DATABASE_ID>
NP0313719

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2COC(OC3C(C)OC(CC3OC(C)=O)OC3CCC4(C)C(CCC5(O)C4CCC4(C)C(CC(=O)C54O)C4=CC(=O)OC4)C3)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H62O18/c1-18-31(46)33(48)35(50)38(56-18)59-26-17-54-37(34(49)32(26)47)60-36-19(2)55-30(15-25(36)57-20(3)43)58-23-7-9-39(4)22(13-23)6-11-41(51)27(39)8-10-40(5)24(14-28(44)42(40,41)52)21-12-29(45)53-16-21/h12,18-19,22-27,30-38,46-52H,6-11,13-17H2,1-5H3

> <INCHI_KEY>
LZKRVFPNMOGVMD-UHFFFAOYSA-N

> <FORMULA>
C42H62O18

> <MOLECULAR_WEIGHT>
854.94

> <EXACT_MASS>
854.393615156

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
89.06577759236617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[10,11-dihydroxy-2,15-dimethyl-12-oxo-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
0.30599779233333363

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.524332215260612

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0858927272381615

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182606379343

> <JCHEM_POLAR_SURFACE_AREA>
266.65999999999997

> <JCHEM_REFRACTIVITY>
201.3847000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[10,11-dihydroxy-2,15-dimethyl-12-oxo-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-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      24.532  -7.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.055  -6.116   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      24.062  -4.939   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      24.586  -3.490   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      23.593  -2.313   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      22.077  -2.584   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.084  -1.407   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      19.568  -1.678   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      19.045  -3.126   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.529  -3.397   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      16.536  -2.220   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.020  -2.491   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.497  -3.939   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.028  -1.314   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.551   0.135   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.067   0.406   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.059  -0.771   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.575  -0.500   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.099   0.948   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      18.106   2.125   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.615   1.219   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.509   2.583   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.820   3.618   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.874   2.670   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.038  -4.303   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      19.514  -5.752   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      21.554  -4.032   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      22.546  -5.210   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      26.101  -3.219   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      26.625  -1.771   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      27.094  -4.396   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      28.610  -4.125   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      26.571  -5.845   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      27.564  -7.022   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   59                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   55                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   53                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   51                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   15   23                                                       
CONECT   23   22   24   50                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   33                                             
CONECT   27   26                                                            
CONECT   28   26   29   50                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   42                                             
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   42                                             
CONECT   37   36                                                            
CONECT   38   36   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   31   36   43                                             
CONECT   43   42                                                            
CONECT   44   38   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   44                                                       
CONECT   50   28   23                                                       
CONECT   51    9   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51    6   54                                                  
CONECT   54   53                                                            
CONECT   55    4   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57    2   60                                                  
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  134    0
END

View in JSmol

Synonyms

Value	Source
6-{[10,11-dihydroxy-2,15-dimethyl-12-oxo-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0,.0,]heptadecan-5-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetic acid	Generator
6-{[10,11-dihydroxy-2,15-dimethyl-12-oxo-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetic acid	Generator

Chemical Formula

C₄₂H₆₂O₁₈

Average Mass

854.9400 Da

Monoisotopic Mass

854.39362 Da

IUPAC Name

6-{[10,11-dihydroxy-2,15-dimethyl-12-oxo-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate

Traditional Name

6-{[10,11-dihydroxy-2,15-dimethyl-12-oxo-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2COC(OC3C(C)OC(CC3OC(C)=O)OC3CCC4(C)C(CCC5(O)C4CCC4(C)C(CC(=O)C54O)C4=CC(=O)OC4)C3)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H62O18/c1-18-31(46)33(48)35(50)38(56-18)59-26-17-54-37(34(49)32(26)47)60-36-19(2)55-30(15-25(36)57-20(3)43)58-23-7-9-39(4)22(13-23)6-11-41(51)27(39)8-10-40(5)24(14-28(44)42(40,41)52)21-12-29(45)53-16-21/h12,18-19,22-27,30-38,46-52H,6-11,13-17H2,1-5H3

InChI Key

LZKRVFPNMOGVMD-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 cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
Oligosaccharide
14-hydroxysteroid
Hydroxysteroid
15-oxosteroid
Oxosteroid
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Oxane
2-furanone
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Dihydrofuran
Tertiary alcohol
Enoate ester
Carboxylic acid ester
Secondary alcohol
Ketone
Lactone
Acetal
Carboxylic acid derivative
Oxacycle
Polyol
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
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	-0.34	ALOGPS
logP	0.31	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.09	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	266.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	201.38 m³·mol⁻¹	ChemAxon
Polarizability	89.07 Å³	ChemAxon
Number of Rings	8	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

14888390

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{[3a,3b-dihydroxy-9a,11a-dimethyl-3-oxo-1-(5-oxo-2h-furan-3-yl)-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate (NP0313719)

MOL for NP0313719 (6-{[3a,3b-dihydroxy-9a,11a-dimethyl-3-oxo-1-(5-oxo-2h-furan-3-yl)-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate)

3D MOL for NP0313719 (6-{[3a,3b-dihydroxy-9a,11a-dimethyl-3-oxo-1-(5-oxo-2h-furan-3-yl)-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate)

3D SDF for NP0313719 (6-{[3a,3b-dihydroxy-9a,11a-dimethyl-3-oxo-1-(5-oxo-2h-furan-3-yl)-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate)

3D-SDF for NP0313719 (6-{[3a,3b-dihydroxy-9a,11a-dimethyl-3-oxo-1-(5-oxo-2h-furan-3-yl)-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate)

PDB for NP0313719 (6-{[3a,3b-dihydroxy-9a,11a-dimethyl-3-oxo-1-(5-oxo-2h-furan-3-yl)-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate)

3D PDB for NP0313719 (6-{[3a,3b-dihydroxy-9a,11a-dimethyl-3-oxo-1-(5-oxo-2h-furan-3-yl)-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate)

SMILES for NP0313719 (6-{[3a,3b-dihydroxy-9a,11a-dimethyl-3-oxo-1-(5-oxo-2h-furan-3-yl)-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate)

INCHI for NP0313719 (6-{[3a,3b-dihydroxy-9a,11a-dimethyl-3-oxo-1-(5-oxo-2h-furan-3-yl)-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate)

Structure for NP0313719 (6-{[3a,3b-dihydroxy-9a,11a-dimethyl-3-oxo-1-(5-oxo-2h-furan-3-yl)-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate)

3D Structure for NP0313719 (6-{[3a,3b-dihydroxy-9a,11a-dimethyl-3-oxo-1-(5-oxo-2h-furan-3-yl)-dodecahydrocyclopenta[a]phenanthren-7-yl]oxy}-3-({3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-2-methyloxan-4-yl acetate)