NP-MRD: Showing NP-Card for (2s,3s,4s,5r,6r)-6-{[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxy-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid (NP0320043)

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Record Information

Version

2.0

Created at

2022-09-11 21:24:19 UTC

Updated at

2022-09-11 21:24:19 UTC

NP-MRD ID

NP0320043

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s,4s,5r,6r)-6-{[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxy-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112223242D          

 54 60  0  0  1  0            999 V2000
    0.5233   -2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -2.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -3.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1855   -4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592   -4.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635   -5.0558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5685   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -6.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506   -5.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -5.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133   -5.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1149   -5.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -4.3603    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7350   -3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -4.3853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7864   -4.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3848   -3.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2097   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -3.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362   -4.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2611   -4.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6845   -3.7274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2829   -3.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062   -2.2986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3046   -1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7279   -0.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797   -1.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311   -2.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9544   -1.6031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9327   -3.0319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7576   -3.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1592   -3.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7359   -4.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1374   -5.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9623   -5.2064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3639   -5.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3857   -4.4983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2106   -4.5108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9841   -3.7776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4074   -3.0695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   -3.7400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9109   -4.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129   -5.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838   -5.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573   -5.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -5.1186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647   -5.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -5.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382   -5.0935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6119   -5.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -4.3477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  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  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  6  0  0  0
 33 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  1  1  0  0  0
 23 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 19 49  1  0  0  0  0
 49 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 18 52  1  0  0  0  0
 13 52  1  0  0  0  0
 52 53  1  6  0  0  0
 15 54  1  0  0  0  0
 54  4  1  1  0  0  0
  7 54  1  0  0  0  0
M  END

     RDKit          3D

118124  0  0  0  0  0  0  0  0999 V2000
   -6.3590   -0.6392   -3.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9381   -0.1385   -2.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3365    1.3103   -2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1787   -0.9873   -0.9094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6854   -0.7767   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6875    0.2854    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3919    0.1235    1.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8016   -0.5088    2.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0100   -0.7170    2.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -0.8619    3.4783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342    1.4283    1.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838    1.7169    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    0.6420    0.5694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0487    1.0083   -0.8312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1441   -0.7121    0.6435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3391   -1.8029    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153   -1.9155    0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3651   -0.5779    0.7685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9067   -0.5590    1.1554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6556   -0.6062    2.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -1.6375    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -1.2176   -0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523   -0.1568   -0.6507 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6022   -0.8963   -1.0762 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7857   -2.2747   -1.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249   -2.4919   -2.2178 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8529   -3.9209   -2.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -4.6932   -2.1191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931   -4.4675   -3.4568 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1018   -2.2219   -1.4422 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.2747   -0.2208   -0.8752 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2425    0.7562   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6975    1.3804    0.0767 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3523    2.5879   -0.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5793    1.5109    1.0557 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6472    0.5068    2.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2046    1.4972    0.4247 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8311    2.7136   -0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356   -0.4356   -0.3426 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7521    0.9321   -0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    0.8721    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    2.2281   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    0.9232    1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    0.7765    0.6214 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.0479   -1.6698   -3.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2017   -2.0624   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4418    2.2158    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167    2.2284    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3973    2.5808    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.4229   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512    1.8926   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    0.1717   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0549   -0.9497    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2034   -1.7935   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8695   -2.7701    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288   -2.6072    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7195    1.4960   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0580    0.2383   -1.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4621    0.7026    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    2.9736   -0.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6897    2.4775    1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5934    0.1818    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4898    1.2806    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53115  1  0
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 53117  1  0
 54118  1  1
 10 65  1  0
M  END


  Mrv1652309112223242D          

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  8  9  2  0  0  0  0
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 15 54  1  0  0  0  0
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  7 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320043

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O13/c1-19(2)20-10-15-41(36(49)50)17-16-39(6)21(26(20)41)8-9-24-38(5)13-12-25(37(3,4)23(38)11-14-40(24,39)7)52-35-30(46)31(29(45)32(54-35)33(47)48)53-34-28(44)27(43)22(42)18-51-34/h20-32,34-35,42-46H,1,8-18H2,2-7H3,(H,47,48)(H,49,50)/t20-,21+,22+,23-,24+,25-,26-,27-,28+,29-,30+,31-,32-,34-,35+,38-,39+,40+,41-/m0/s1

> <INCHI_KEY>
FATHCRLYTUASTE-WQNLPCMXSA-N

> <FORMULA>
C41H64O13

> <MOLECULAR_WEIGHT>
764.95

> <EXACT_MASS>
764.434692121

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
84.21964993539338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1R,2R,5S,8R,9S,10R,13R,14R,17S,19R)-5-carboxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
4.048677268666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.7710085578819035

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4551814738018365

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52658066213482

> <JCHEM_POLAR_SURFACE_AREA>
212.67

> <JCHEM_REFRACTIVITY>
191.35700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1R,2R,5S,8R,9S,10R,13R,14R,17S,19R)-5-carboxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       0.977  -4.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.105  -5.454   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.577  -5.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.762  -6.956   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.346  -7.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.484  -9.094   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.985  -9.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.061 -10.670   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.666 -12.086   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.468 -10.485   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.735 -10.783   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.275 -10.806   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.065  -9.484   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.814 -10.830   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.315  -8.139   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.105  -6.817   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.645  -6.841   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.395  -8.186   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.935  -8.209   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.185  -6.864   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.725  -6.888   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.265  -6.911   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.014  -8.256   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.554  -8.280   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.344  -6.958   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.595  -5.613   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.385  -4.291   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.635  -2.946   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.425  -1.624   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      12.095  -2.922   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.925  -4.314   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.715  -2.992   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.674  -5.659   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      18.214  -5.683   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.964  -7.028   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.174  -8.350   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      18.923  -9.695   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.463  -9.719   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.213 -11.064   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      21.253  -8.397   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      22.793  -8.420   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      20.504  -7.052   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      21.294  -5.730   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      15.884  -6.981   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.634  -8.327   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.224  -9.578   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.663 -10.127   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.934 -11.090   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.684  -9.555   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.894 -10.876   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.354 -10.853   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.605  -9.508   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.742 -11.042   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.775  -8.116   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   54                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11   54                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   52                                             
CONECT   14   13                                                            
CONECT   15   13   16   54                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   52                                                  
CONECT   19   18   20   21   49                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   46                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   44                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35   43                                                  
CONECT   43   42                                                            
CONECT   44   33   25   45                                                  
CONECT   45   44                                                            
CONECT   46   23   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   19   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   18   13   53                                             
CONECT   53   52                                                            
CONECT   54   15    4    7                                                  
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₄O₁₃

Average Mass

764.9500 Da

Monoisotopic Mass

764.43469 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(1R,2R,5S,8R,9S,10R,13R,14R,17S,19R)-5-carboxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12)C(O)=O

InChI Identifier

InChI=1S/C41H64O13/c1-19(2)20-10-15-41(36(49)50)17-16-39(6)21(26(20)41)8-9-24-38(5)13-12-25(37(3,4)23(38)11-14-40(24,39)7)52-35-30(46)31(29(45)32(54-35)33(47)48)53-34-28(44)27(43)22(42)18-51-34/h20-32,34-35,42-46H,1,8-18H2,2-7H3,(H,47,48)(H,49,50)/t20-,21+,22+,23-,24+,25-,26-,27-,28+,29-,30+,31-,32-,34-,35+,38-,39+,40+,41-/m0/s1

InChI Key

FATHCRLYTUASTE-WQNLPCMXSA-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

Classification

Not classified

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	4.05	ChemAxon
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	191.36 m³·mol⁻¹	ChemAxon
Polarizability	84.22 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s,4s,5r,6r)-6-{[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxy-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid (NP0320043)

MOL for NP0320043 ((2s,3s,4s,5r,6r)-6-{[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxy-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

3D MOL for NP0320043 ((2s,3s,4s,5r,6r)-6-{[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxy-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

3D SDF for NP0320043 ((2s,3s,4s,5r,6r)-6-{[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxy-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for NP0320043 ((2s,3s,4s,5r,6r)-6-{[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxy-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

PDB for NP0320043 ((2s,3s,4s,5r,6r)-6-{[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxy-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

3D PDB for NP0320043 ((2s,3s,4s,5r,6r)-6-{[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxy-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

SMILES for NP0320043 ((2s,3s,4s,5r,6r)-6-{[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxy-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

INCHI for NP0320043 ((2s,3s,4s,5r,6r)-6-{[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxy-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

Structure for NP0320043 ((2s,3s,4s,5r,6r)-6-{[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxy-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)

3D Structure for NP0320043 ((2s,3s,4s,5r,6r)-6-{[(1r,3as,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-3a-carboxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxy-4-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid)