NP-MRD: Showing NP-Card for 7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol (NP0143997)

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Record Information

Version

2.0

Created at

2022-09-01 22:52:14 UTC

Updated at

2022-09-01 22:52:14 UTC

NP-MRD ID

NP0143997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol

Description

5-[(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy]-14-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-ene-8,10,12,13-tetrol belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol is found in Hippasteria phrygiana. 5-[(4,5-Dihydroxy-3-methoxyoxan-2-yl)oxy]-14-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-6-ene-8,10,12,13-tetrol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231519252D          

 45 49  0  0  0  0            999 V2000
    7.6879   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -3.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -3.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578   -3.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -3.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5419    0.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968    0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4378    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3759    0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.8186    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 29 30  1  0  0  0  0
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 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
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

105109  0  0  0  0  0  0  0  0999 V2000
   -6.7142    2.3249    1.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8364    1.4721    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5653    0.0287    0.7049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4546   -0.4766   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624    0.0354    0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177   -0.7451   -0.8205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2358   -2.1760   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327   -0.1703   -1.1212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1203   -1.1370   -2.0698 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0720   -0.2169   -1.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8976    1.7079   -1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5216    1.7970   -0.6238 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9156    2.7409    0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5503    0.4461    0.0315 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5803   -0.2779   -0.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36 35  2  0
 35 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
  3 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 14  8  1  0
 19 18  1  0
 32 25  1  0
 40 13  1  0
 19 36  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  1
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  6
  7 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  6
  9 61  1  6
 10 62  1  0
 11 63  1  6
 12 64  1  0
 13 65  1  1
 15 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 18 73  1  1
 41 98  1  0
 39 96  1  0
 39 97  1  0
 37 94  1  1
 38 95  1  0
 35 93  1  0
 23 81  1  1
 22 79  1  0
 22 80  1  0
 21 77  1  0
 21 78  1  0
 20 74  1  0
 20 75  1  0
 20 76  1  0
 25 82  1  1
 27 83  1  0
 27 84  1  0
 28 85  1  6
 29 86  1  0
 30 87  1  1
 31 88  1  0
 32 89  1  6
 34 90  1  0
 34 91  1  0
 34 92  1  0
 42 99  1  6
 43100  1  0
 43101  1  0
 43102  1  0
 44103  1  0
 44104  1  0
 45105  1  0
M  END


  Mrv1533004231519252D          

 45 49  0  0  0  0            999 V2000
    7.6879   -3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2589   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5445   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1155   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0293   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -3.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -3.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -2.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618   -1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1069   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028   -2.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2578   -3.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508   -2.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6438   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -3.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -1.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860   -0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409   -1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349   -0.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    0.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968    0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    1.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    2.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8858    1.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1829    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1761    0.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -1.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4023   -2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1168   -1.8186    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 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
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CCC(C)C1C(O)C(O)C2C1(C)CCC1C2(O)CC(O)C2=CC(CCC12C)OC1OCC(O)C(O)C1OC)C(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O10/c1-7-20(19(3)16-36)9-8-18(2)26-28(40)29(41)31-34(26,5)13-11-25-33(4)12-10-21(14-22(33)23(37)15-35(25,31)42)45-32-30(43-6)27(39)24(38)17-44-32/h14,18-21,23-32,36-42H,7-13,15-17H2,1-6H3

> <INCHI_KEY>
WGXPRQYURUHUGC-UHFFFAOYSA-N

> <FORMULA>
C35H60O10

> <MOLECULAR_WEIGHT>
640.855

> <EXACT_MASS>
640.418648132

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
72.79565502624611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-14-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-8,10,12,13-tetrol

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.3392686503333326

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.458510777869606

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.733854894778748

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6246796941418546

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
168.52100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-14-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-8,10,12,13-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      14.351  -6.475   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.017  -5.705   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.017  -4.165   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.683  -3.395   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.350  -4.165   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.016  -3.395   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.016  -1.855   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.682  -4.165   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.521  -5.696   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.666  -6.727   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.015  -6.016   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.389  -7.423   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.245  -4.683   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.275  -3.538   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.420  -2.508   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.800  -2.074   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.293  -1.754   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.263  -2.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.739  -4.363   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.215  -5.827   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.708  -5.507   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.202  -5.187   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.171  -6.331   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.726  -3.722   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.780  -3.402   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.256  -1.937   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.226  -0.793   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.281  -1.113   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.756  -2.578   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.787  -1.433   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.763  -1.617   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.239  -0.153   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.745   0.168   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.221   1.632   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.190   2.777   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.666   4.241   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.684   2.456   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.654   3.601   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.208   0.992   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.702   0.672   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.329   1.816   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.351  -3.395   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.351  -1.855   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.684  -4.165   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.018  -3.395   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   42                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13    8   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   13   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   18   24   30                                             
CONECT   30   29                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42    3   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₀O₁₀

Average Mass

640.8550 Da

Monoisotopic Mass

640.41865 Da

IUPAC Name

5-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-14-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-8,10,12,13-tetrol

Traditional Name

5-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-14-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-8,10,12,13-tetrol

CAS Registry Number

Not Available

SMILES

CCC(CCC(C)C1C(O)C(O)C2C1(C)CCC1C2(O)CC(O)C2=CC(CCC12C)OC1OCC(O)C(O)C1OC)C(C)CO

InChI Identifier

InChI=1S/C35H60O10/c1-7-20(19(3)16-36)9-8-18(2)26-28(40)29(41)31-34(26,5)13-11-25-33(4)12-10-21(14-22(33)23(37)15-35(25,31)42)45-32-30(43-6)27(39)24(38)17-44-32/h14,18-21,23-32,36-42H,7-13,15-17H2,1-6H3

InChI Key

WGXPRQYURUHUGC-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

Species Name	Source	Reference
Hippasteria phrygiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
Tetrahydroxy bile acid, alcohol, or derivatives
Steroidal glycoside
26-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
6-hydroxysteroid
16-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Oxane
Monosaccharide
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Dialkyl ether
Polyol
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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	1.34	ALOGPS
logP	1.34	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.73	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	168.52 m³·mol⁻¹	ChemAxon
Polarizability	72.8 Å³	ChemAxon
Number of Rings	5	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-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol (NP0143997)

MOL for NP0143997 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

3D MOL for NP0143997 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

3D SDF for NP0143997 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

3D-SDF for NP0143997 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

PDB for NP0143997 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

3D PDB for NP0143997 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

SMILES for NP0143997 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

INCHI for NP0143997 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

Structure for NP0143997 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)

3D Structure for NP0143997 (7-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-1-(5-ethyl-7-hydroxy-6-methylheptan-2-yl)-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol)