NP-MRD: Showing NP-Card for 7-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid (NP0214883)

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Record Information

Version

2.0

Created at

2022-09-05 14:18:25 UTC

Updated at

2022-09-05 14:18:25 UTC

NP-MRD ID

NP0214883

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid

Description

5-{[3,5-Dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-2,6,6,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-11-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 5-{[3,5-Dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-2,6,6,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-11-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201506222D          

 58 63  0  0  0  0            999 V2000
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476   -2.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520   -1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692   -0.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1391   -0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3648   -1.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    1.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461    1.1386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    1.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385    2.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    2.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9704    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825    1.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6901    0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219    0.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 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  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  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
 12 23  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 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  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
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
 38 51  1  0  0  0  0
 31 51  1  0  0  0  0
 51 52  1  0  0  0  0
 29 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 25 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 19 58  1  0  0  0  0
M  END

     RDKit          3D

132137  0  0  0  0  0  0  0  0999 V2000
    7.2623   -1.3418   -2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464   -0.1288   -1.4824 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7385    0.1855   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960   -0.9845    0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0507   -0.8101    1.4319 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1253   -2.1140    2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161    0.1607    2.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4225   -0.4632    1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2314   -0.3975    2.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5965    0.8896    0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1180   -1.4901    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3412   -0.5444   -0.9180 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4131   -1.0405   -2.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654    0.2013   -2.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6161    1.1167   -1.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1650    2.4542   -1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    2.5986   -2.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0693    3.5653   -0.9843 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.3308   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469    0.7514   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    0.4175    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -0.3012    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561    0.4865   -0.3074 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1489    1.5333    0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964    0.4361   -0.0561 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0043   -1.0591   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    0.6585    1.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515   -0.0205    1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440    0.8676    0.1884 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9786    0.2890   -0.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5851    3.5154   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6630    1.5024    0.7843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0213    1.6852    0.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2641    0.0329    0.9307 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7483   -0.7615   -0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6952   -1.6770    0.2042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9176   -1.4703   -0.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9534   -2.0826    0.2364 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6864   -1.0530    1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2127   -0.0355    0.2551 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5103   -3.1963    1.1418 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.6090   -4.0803    1.2512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3719   -3.9920    0.5913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7011   -4.5670    1.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5901    0.6783   -2.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5561    1.0725    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556    0.3290   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285   -1.1113    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0546   -1.9480   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5344   -1.8388    3.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1047   -2.5014    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7322   -2.8715    1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165   -0.0719    2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4566   -1.4231    2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6911    0.2125    3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1677    0.1305    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7803    1.6002    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3849   -1.3227    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -0.4259    1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783    2.1136    1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6354    1.0815    1.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6923    2.2926   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58132  1  0
M  END


  Mrv1533004201506222D          

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 19 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214883

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(C)(O)C(C)(C)C)C1CCC2(C(O)=O)C3=C(CCC12C)C1(C)CCC(OC2OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C2O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C44H74O14/c1-22(12-18-43(9,54)39(2,3)4)23-14-19-44(38(52)53)25-10-11-28-40(5,6)29(15-16-41(28,7)24(25)13-17-42(23,44)8)57-37-34(51)35(31(48)27(21-46)56-37)58-36-33(50)32(49)30(47)26(20-45)55-36/h22-23,26-37,45-51,54H,10-21H2,1-9H3,(H,52,53)

> <INCHI_KEY>
FWFBFASIWFTQFR-UHFFFAOYSA-N

> <FORMULA>
C44H74O14

> <MOLECULAR_WEIGHT>
827.062

> <EXACT_MASS>
826.507857063

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
91.6444117651114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-2,6,6,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carboxylic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.1120860313333347

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.940027519854446

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.452885220347009

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653396

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999997

> <JCHEM_REFRACTIVITY>
210.86730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-2,6,6,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.667  -0.749   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.089  -3.800   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.404  -2.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.929  -1.853   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.193  -0.538   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.614  -3.589   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.616   3.696   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.231   3.493   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.168  -1.314   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.637  -3.939   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.630  -5.117   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -6.716  -0.500   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.239   0.948   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.246   2.125   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.769   3.574   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.777   4.751   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.261   4.480   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.285   3.845   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.809   5.293   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.278   2.667   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.794   2.939   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.755   1.219   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.748   0.042   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.207   0.406   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.730   1.854   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    2   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19   23                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20   58                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   12   15   24                                             
CONECT   24   23                                                            
CONECT   25   20   26   27   56                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   53                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   51                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   51                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   40   50                                                  
CONECT   50   49                                                            
CONECT   51   38   31   52                                                  
CONECT   52   51                                                            
CONECT   53   29   54   55   56                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   53   25   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   19                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  126    0
END

View in JSmol

Synonyms

Value	Source
5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-2,6,6,15-tetramethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-ene-11-carboxylate	Generator
5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-2,6,6,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carboxylate	Generator

Chemical Formula

C₄₄H₇₄O₁₄

Average Mass

827.0620 Da

Monoisotopic Mass

826.50786 Da

IUPAC Name

5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-14-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-2,6,6,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC(C)(O)C(C)(C)C)C1CCC2(C(O)=O)C3=C(CCC12C)C1(C)CCC(OC2OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C2O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C44H74O14/c1-22(12-18-43(9,54)39(2,3)4)23-14-19-44(38(52)53)25-10-11-28-40(5,6)29(15-16-41(28,7)24(25)13-17-42(23,44)8)57-37-34(51)35(31(48)27(21-46)56-37)58-36-33(50)32(49)30(47)26(20-45)55-36/h22-23,26-37,45-51,54H,10-21H2,1-9H3,(H,52,53)

InChI Key

FWFBFASIWFTQFR-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroidal glycoside
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
O-glycosyl compound
Glycosyl compound
Disaccharide
Fatty acyl
Oxane
Tertiary alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Acetal
Primary alcohol
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen 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	3.31	ALOGPS
logP	3.11	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	210.87 m³·mol⁻¹	ChemAxon
Polarizability	91.64 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid (NP0214883)

MOL for NP0214883 (7-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

3D MOL for NP0214883 (7-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

3D SDF for NP0214883 (7-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

3D-SDF for NP0214883 (7-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

PDB for NP0214883 (7-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

3D PDB for NP0214883 (7-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

SMILES for NP0214883 (7-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

INCHI for NP0214883 (7-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

Structure for NP0214883 (7-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

3D Structure for NP0214883 (7-{[3,5-dihydroxy-6-(hydroxymethyl)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)