NP-MRD: Showing NP-Card for Orthohippurinsterone A (NP0025370)

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Record Information

Version

2.0

Created at

2021-06-19 17:30:34 UTC

Updated at

2021-06-29 23:50:17 UTC

NP-MRD ID

NP0025370

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Orthohippurinsterone A

Provided By

JEOL Database JEOL Logo

Description

Orthohippurinsterone A is found in Isis hippuris. Orthohippurinsterone A was first documented in 2001 (Gonzalez, N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119303D          

 91 95  0  0  0  0            999 V2000
    3.8465   -2.1674   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -1.6373   -3.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   -2.3390   -4.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -0.2800   -3.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    0.4944   -4.4208 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6676    1.9525   -3.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025    0.1571   -5.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451    0.2620   -5.0355 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7658    1.1515   -6.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    0.4122   -3.9785 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6470   -2.6774   -3.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3365    4.0152    2.8494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0252    2.8934    3.8463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6118    3.2106    5.2245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2529    2.1214    6.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    2.3880    7.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    0.6960    5.7742 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
    3.8465   -2.1674   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119303D          

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M  END
> <DATABASE_ID>
NP0025370

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@]1(O[C@](O[H])(O[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O7/c1-18(28(3,4)37-19(2)33)15-26-31(7,39-32(8,36)38-26)27-25(35)17-24-22-10-9-20-16-21(34)11-13-29(20,5)23(22)12-14-30(24,27)6/h18,20,22-27,35-36H,9-17H2,1-8H3/t18-,20+,22-,23+,24+,25+,26-,27+,29+,30+,31-,32-/m1/s1

> <INCHI_KEY>
DKTBWCMGKLCMMF-PKTITTIFSA-N

> <FORMULA>
C32H52O7

> <MOLECULAR_WEIGHT>
548.761

> <EXACT_MASS>
548.371304014

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
62.37843915493463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[(2R,4R,5S)-2-hydroxy-5-[(1S,2S,7S,10R,11S,13S,14R,15S)-13-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.713800731999998

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.828061947831404

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.57721078172161

> <JCHEM_PKA_STRONGEST_BASIC>
-2.874201498206882

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
147.7265

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(2R,4R,5S)-2-hydroxy-5-[(1S,2S,7S,10R,11S,13S,14R,15S)-13-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
    3.8465   -2.1674   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5941   -1.6373   -3.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385   -2.3390   -4.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -0.2800   -3.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    0.4944   -4.4208 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6676    1.9525   -3.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025    0.1571   -5.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451    0.2620   -5.0355 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7658    1.1515   -6.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    0.4122   -3.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4675   -0.0892   -4.4540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3234   -1.4474   -4.9130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854   -2.2581   -3.7689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3809   -3.4880   -4.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -2.6774   -3.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -1.4942   -2.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874   -0.2151   -3.3954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9406   -0.3908   -4.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    0.8579   -2.2710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6317    2.3585   -2.6875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3274    2.5764   -3.8969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    3.1103   -1.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    2.1269   -0.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9866    2.3984    0.9188 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6448    3.7732    1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    4.0152    2.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252    2.8934    3.8463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6118    3.2106    5.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2529    2.1214    6.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794    2.3880    7.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    0.6960    5.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708    0.4380    4.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390    1.4836    3.3113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9720    1.3546    3.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    1.2569    1.9432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9074   -0.1458    1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1705   -0.3385   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183    0.7658   -1.0320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0079    0.6451   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0631   -1.8202   -1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   -1.8428   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8310   -3.2607   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940    2.6622   -4.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539    2.0801   -3.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    2.2333   -3.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    0.8903   -6.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5703    0.1264   -4.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -0.8274   -5.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -0.7697   -5.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    2.2007   -5.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    0.8363   -6.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699    1.0898   -6.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407    1.4649   -3.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962   -0.1355   -3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    0.5304   -5.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -3.2182   -4.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324   -4.0869   -4.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5794   -4.1219   -3.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -2.6248   -3.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    0.5533   -4.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -1.0286   -3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -0.9060   -5.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    0.7432   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    2.7522   -2.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    3.5376   -4.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7721    4.0464   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3417    3.3689   -1.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257    2.1194   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537    2.4143    0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    3.8599    1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389    4.5672    0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    4.9762    3.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180    4.1111    2.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    2.8803    3.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004    3.3185    5.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    4.1550    5.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951    0.0231    6.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729    0.4981    5.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765   -0.5724    4.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    0.4341    4.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2541    0.3335    2.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3627    2.0221    2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202    1.5859    4.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    1.3127    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9743   -0.3384    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -0.9194    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187   -1.3266   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -0.3460    0.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2738    1.2894   -2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6875    0.9052   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2594   -0.3856   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 23 22  1  0
 22 20  1  0
 20 19  1  0
 19 38  1  0
 19 17  1  0
 17 11  1  0
 17 18  1  6
 31 29  1  0
 20 21  1  0
 29 30  2  0
 38 39  1  6
 33 35  1  0
 33 34  1  6
 27 26  1  0
 24 69  1  6
 26 25  1  0
 35 84  1  1
 25 24  1  0
 23 68  1  1
 35 24  1  0
 19 63  1  1
 11 12  1  0
 11 10  1  0
 12 13  1  0
 10  8  1  0
 13 16  1  0
  8  5  1  0
 31 32  1  0
  5  6  1  0
 35 36  1  0
  5  7  1  0
 24 23  1  0
  5  4  1  1
 38 37  1  0
  4  2  1  0
 37 36  1  0
  2  1  1  0
 38 23  1  0
  2  3  2  0
 29 28  1  0
 13 15  1  1
 28 27  1  0
 13 14  1  0
 33 32  1  0
  8  9  1  0
 33 27  1  0
 27 74  1  1
 11 55  1  6
 31 77  1  0
 31 78  1  0
 28 75  1  0
 28 76  1  0
 32 79  1  0
 32 80  1  0
 26 72  1  0
 26 73  1  0
 25 70  1  0
 25 71  1  0
 37 87  1  0
 37 88  1  0
 36 85  1  0
 36 86  1  0
 22 66  1  0
 22 67  1  0
 20 64  1  6
 18 60  1  0
 18 61  1  0
 18 62  1  0
 21 65  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
 10 53  1  0
 10 54  1  0
  8 49  1  6
  6 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  7 48  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
 15 59  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
  9 50  1  0
  9 51  1  0
  9 52  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.846  -2.167  -1.830  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.594  -1.637  -3.208  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.338  -2.339  -4.177  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.668  -0.280  -3.199  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.471   0.494  -4.421  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.668   1.952  -3.965  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.603   0.157  -5.409  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.045   0.262  -5.035  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.766   1.151  -6.257  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.914   0.412  -3.978  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.468  -0.089  -4.454  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.323  -1.447  -4.913  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.585  -2.258  -3.769  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.381  -3.488  -4.167  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.647  -2.677  -3.228  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.289  -1.494  -2.792  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.587  -0.215  -3.395  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.941  -0.391  -4.120  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.556   0.858  -2.271  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.632   2.358  -2.688  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.327   2.576  -3.897  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.301   3.110  -1.520  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.188   2.127  -0.363  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.987   2.398   0.919  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.645   3.773   1.511  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.337   4.015   2.849  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.025   2.893   3.846  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.612   3.211   5.224  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.253   2.121   6.208  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.879   2.388   7.350  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.498   0.696   5.774  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.971   0.438   4.364  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.439   1.484   3.311  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.972   1.355   3.132  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.692   1.257   1.943  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.907  -0.146   1.319  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.171  -0.339  -0.019  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.518   0.766  -1.032  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.008   0.645  -1.427  0.00  0.00           C+0
HETATM   40  H   UNK     0       3.063  -1.820  -1.152  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.830  -1.843  -1.482  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.831  -3.261  -1.854  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.594   2.662  -4.794  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.654   2.080  -3.502  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.940   2.233  -3.196  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.673   0.890  -6.219  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.570   0.126  -4.895  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.459  -0.827  -5.866  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.015  -0.770  -5.402  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.639   2.201  -5.972  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.852   0.836  -6.770  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.570   1.090  -6.995  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.841   1.465  -3.697  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.196  -0.136  -3.074  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.802   0.530  -5.293  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.344  -3.218  -4.610  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.832  -4.087  -4.902  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.579  -4.122  -3.296  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.257  -2.625  -3.987  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.436   0.553  -4.349  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.623  -1.029  -3.553  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.819  -0.906  -5.080  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.561   0.743  -1.811  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.619   2.752  -2.823  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.433   3.538  -4.010  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.772   4.046  -1.311  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.342   3.369  -1.744  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.126   2.119  -0.065  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.054   2.414   0.679  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.559   3.860   1.647  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.939   4.567   0.815  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.994   4.976   3.252  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.418   4.111   2.699  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.931   2.880   3.974  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.700   3.318   5.200  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.196   4.155   5.595  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.995   0.023   6.477  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.573   0.498   5.841  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.276  -0.572   4.070  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.873   0.434   4.401  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.254   0.334   2.855  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.363   2.022   2.360  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.520   1.586   4.049  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.614   1.313   2.167  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.974  -0.338   1.169  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.547  -0.919   2.006  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.419  -1.327  -0.423  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.091  -0.346   0.177  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.274   1.289  -2.269  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.688   0.905  -0.611  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.259  -0.386  -1.691  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    8    6    7    4                                             
CONECT    6    5   43   44   45                                             
CONECT    7    5   46   47   48                                             
CONECT    8   10    5    9   49                                             
CONECT    9    8   50   51   52                                             
CONECT   10   11    8   53   54                                             
CONECT   11   17   12   10   55                                             
CONECT   12   11   13                                                       
CONECT   13   12   16   15   14                                             
CONECT   14   13   56   57   58                                             
CONECT   15   13   59                                                       
CONECT   16   17   13                                                       
CONECT   17   16   19   11   18                                             
CONECT   18   17   60   61   62                                             
CONECT   19   20   38   17   63                                             
CONECT   20   22   19   21   64                                             
CONECT   21   20   65                                                       
CONECT   22   23   20   66   67                                             
CONECT   23   22   68   24   38                                             
CONECT   24   69   25   35   23                                             
CONECT   25   26   24   70   71                                             
CONECT   26   27   25   72   73                                             
CONECT   27   26   28   33   74                                             
CONECT   28   29   27   75   76                                             
CONECT   29   31   30   28                                                  
CONECT   30   29                                                            
CONECT   31   29   32   77   78                                             
CONECT   32   31   33   79   80                                             
CONECT   33   35   34   32   27                                             
CONECT   34   33   81   82   83                                             
CONECT   35   33   84   24   36                                             
CONECT   36   35   37   85   86                                             
CONECT   37   38   36   87   88                                             
CONECT   38   19   39   37   23                                             
CONECT   39   38   89   90   91                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  190    0
END

RDKit          3D

91 95  0  0  0  0  0  0  0  0999 V2000
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  9 50  1  0
  9 51  1  0
  9 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₇

Average Mass

548.7610 Da

Monoisotopic Mass

548.37130 Da

IUPAC Name

(3R)-3-{[(2R,4R,5S)-2-hydroxy-5-[(1S,2S,7S,10R,11S,13S,14R,15S)-13-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dimethyl-1,3-dioxolan-4-yl]methyl}-2-methylbutan-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])[C@@]4([H])C([H])([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])[C@@]1(O[C@](O[H])(O[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H52O7/c1-18(28(3,4)37-19(2)33)15-26-31(7,39-32(8,36)38-26)27-25(35)17-24-22-10-9-20-16-21(34)11-13-29(20,5)23(22)12-14-30(24,27)6/h18,20,22-27,35-36H,9-17H2,1-8H3/t18-,20+,22-,23+,24+,25+,26-,27+,29+,30+,31-,32-/m1/s1

InChI Key

DKTBWCMGKLCMMF-PKTITTIFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Isis hippuris	JEOL database	Gonzalez, N., et al, Tetrahedron 57, 3487 (2001)

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	4.46	ALOGPS
logP	4.71	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	11.58	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	102.29 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	147.73 m³·mol⁻¹	ChemAxon
Polarizability	62.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

Gonzalez, N., et al. (2001). Gonzalez, N., et al, Tetrahedron 57, 3487 (2001). Tetrahedron.

Showing NP-Card for Orthohippurinsterone A (NP0025370)

MOL for NP0025370 (Orthohippurinsterone A)

3D MOL for NP0025370 (Orthohippurinsterone A)

3D SDF for NP0025370 (Orthohippurinsterone A)

3D-SDF for NP0025370 (Orthohippurinsterone A)

PDB for NP0025370 (Orthohippurinsterone A)

3D PDB for NP0025370 (Orthohippurinsterone A)

SMILES for NP0025370 (Orthohippurinsterone A)

INCHI for NP0025370 (Orthohippurinsterone A)

Structure for NP0025370 (Orthohippurinsterone A)

3D Structure for NP0025370 (Orthohippurinsterone A)