NP-MRD: Showing NP-Card for norstaminol A (NP0038935)

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Record Information

Version

2.0

Created at

2021-06-20 21:29:44 UTC

Updated at

2021-06-30 00:11:59 UTC

NP-MRD ID

NP0038935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

norstaminol A

Provided By

JEOL Database JEOL Logo

Description

norstaminol A is found in Orthosiphon stamineus. norstaminol A was first documented in 1999 (Stampoulis, P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123293D          

 91 97  0  0  0  0            999 V2000
    0.0361    3.6609   -3.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    2.8862   -2.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    2.2036   -3.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    3.0766   -1.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    2.3496   -0.7280 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5631    3.0949    0.6191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2116    3.2016    1.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    4.3862    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    4.3183    1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    5.3704    0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    2.3830    1.6786 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9404    2.7141    1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    3.0235    3.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.8296    1.7503 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0763    0.0918    2.7328 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8414   -1.3703    2.8364 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5137   -1.8074    3.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -2.1110    1.7998 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5361   -3.4492    1.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168   -4.2494    0.6699 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4983   -4.6985    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -5.4473    0.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853   -5.6777   -1.0579 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6441   -4.5588   -1.6749 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3124   -5.0089   -1.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -3.4758   -0.6324 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9348   -2.2308   -0.5578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4802   -2.5152   -0.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -2.6056   -1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -2.6320   -2.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507   -2.6962   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457   -2.9056   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -2.9791    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4091   -2.8460   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   -2.6402   -2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463   -2.5662   -2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -1.3566    0.6935 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9946    0.0455    0.3712 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3481   -0.2315   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    0.8849   -0.5928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2643    0.8497   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    0.8798   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    0.9078   -2.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    0.8767   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    1.0580   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053    1.0629   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    0.8852    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863    0.7002    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    0.6944    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916    3.4209   -3.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    3.3838   -4.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    4.7310   -3.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    2.3708   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    4.1046    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    3.7200    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    5.3273    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    3.8898    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010    3.7996    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671    2.3800    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    2.2914    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    2.7465    3.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    2.7193    3.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096    4.1178    3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    0.7766    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    0.2246    2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    0.5143    3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -1.8871    3.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -3.8624    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -5.3158    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -5.3177    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -5.6486   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -6.6741   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -4.2721   -2.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -4.4638   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300   -3.0984   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -1.6563   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -3.0151    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -3.1391    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809   -2.9033   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133   -2.5372   -2.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -2.4007   -3.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -1.1017    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.8453    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -0.7654   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.6751   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773    0.4251   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    1.1906   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219    1.1989   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0215    0.8854    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321    0.5565    2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    0.5448    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
  5 40  1  0  0  0  0
 20 22  1  0  0  0  0
 37 27  1  0  0  0  0
 24 23  1  0  0  0  0
 18 19  1  6  0  0  0
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  2  1  1  0  0  0  0
 20 26  1  0  0  0  0
  2  3  2  0  0  0  0
 26 27  1  0  0  0  0
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  6 11  1  0  0  0  0
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  8 10  2  0  0  0  0
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M  END

     RDKit          3D

 91 97  0  0  0  0  0  0  0  0999 V2000
    0.0361    3.6609   -3.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    2.8862   -2.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    2.2036   -3.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    3.0766   -1.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    2.3496   -0.7280 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5631    3.0949    0.6191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2116    3.2016    1.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    4.3862    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    4.3183    1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    5.3704    0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    2.3830    1.6786 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9404    2.7141    1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    3.0235    3.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.8296    1.7503 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8414   -1.3703    2.8364 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5137   -1.8074    3.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -2.1110    1.7998 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5361   -3.4492    1.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168   -4.2494    0.6699 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4983   -4.6985    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -5.4473    0.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853   -5.6777   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3124   -5.0089   -1.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123293D          

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M  END
> <DATABASE_ID>
NP0038935

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])O[C@]2(O[C@@]34O[C@]3([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C5=C([H])C([H])=C([H])C([H])=C5[H])[C@]3(C([H])([H])[H])[C@@]4([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O12/c1-19(38)44-28-30(45-20(2)39)34(3,4)24-17-25-37(48-25)29(35(24,5)31(28)47-33(42)22-15-11-8-12-16-22)27(26-23(40)18-43-36(26,6)49-37)46-32(41)21-13-9-7-10-14-21/h7-16,23-31,40H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,28+,29-,30-,31+,35+,36+,37+/m1/s1

> <INCHI_KEY>
BNVISAOEFRYBOH-ZOXDVVPNSA-N

> <FORMULA>
C37H42O12

> <MOLECULAR_WEIGHT>
678.731

> <EXACT_MASS>
678.267626792

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.79441255431144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S,7S,8S,9R,10S,11S,12S,13S,14S,17S)-7,8-bis(acetyloxy)-9-(benzoyloxy)-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{13,17}]octadecan-12-yl benzoate

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
5.374535219333331

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.910171793593104

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2754908574823753

> <JCHEM_POLAR_SURFACE_AREA>
156.42

> <JCHEM_REFRACTIVITY>
168.5224

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S,7S,8S,9R,10S,11S,12S,13S,14S,17S)-7,8-bis(acetyloxy)-9-(benzoyloxy)-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{13,17}]octadecan-12-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 97  0  0  0  0  0  0  0  0999 V2000
    0.0361    3.6609   -3.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    2.8862   -2.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    2.2036   -3.4028 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    3.0766   -1.6507 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    2.3496   -0.7280 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5631    3.0949    0.6191 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2116    3.2016    1.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295    4.3862    0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    4.3183    1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    5.3704    0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    2.3830    1.6786 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9404    2.7141    1.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    3.0235    3.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.8296    1.7503 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0763    0.0918    2.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414   -1.3703    2.8364 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5137   -1.8074    3.1098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -2.1110    1.7998 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5361   -3.4492    1.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168   -4.2494    0.6699 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4983   -4.6985    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -5.4473    0.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853   -5.6777   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   -4.5588   -1.6749 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3124   -5.0089   -1.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -3.4758   -0.6324 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9348   -2.2308   -0.5578 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4802   -2.5152   -0.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -2.6056   -1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244   -2.6320   -2.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507   -2.6962   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457   -2.9056   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232   -2.9791    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4091   -2.8460   -0.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   -2.6402   -2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463   -2.5662   -2.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -1.3566    0.6935 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9946    0.0455    0.3712 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3481   -0.2315   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    0.8849   -0.5928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2643    0.8497   -0.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021    0.8798   -0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    0.9078   -2.1415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5886    0.8767   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7733    1.0580   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053    1.0629   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    0.8852    1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8863    0.7002    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    0.6944    1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916    3.4209   -3.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    3.3838   -4.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    4.7310   -3.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    2.3708   -1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    4.1046    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491    3.7200    2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1612    5.3273    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    3.8898    0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010    3.7996    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671    2.3800    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6208    2.2914    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    2.7465    3.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072    2.7193    3.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096    4.1178    3.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    0.7766    2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1199    0.2246    2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    0.5143    3.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -1.8871    3.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -3.8624    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -5.3158    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0975   -5.3177    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -5.6486   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -6.6741   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -4.2721   -2.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678   -4.4638   -2.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300   -3.0984   -0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879   -1.6563   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735   -3.0151    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9050   -3.1391    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4809   -2.9033   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6133   -2.5372   -2.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -2.4007   -3.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -1.1017    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.8453    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041   -0.7654   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    0.6751   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773    0.4251   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    1.1906   -1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9219    1.1989   -0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0215    0.8854    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321    0.5565    2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493    0.5448    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 16 17  1  0
  5 40  1  0
 20 22  1  0
 37 27  1  0
 24 23  1  0
 18 19  1  6
  4  2  1  0
 20 19  1  0
  2  1  1  0
 20 26  1  0
  2  3  2  0
 26 27  1  0
  7  8  1  0
  6 11  1  0
  8  9  1  0
 20 21  1  1
  8 10  2  0
 38 37  1  0
 11 12  1  6
 41 42  1  0
 14 15  1  0
 42 44  1  0
 38 39  1  6
 42 43  2  0
 44 45  2  0
 15 16  1  0
 45 46  1  0
 11 13  1  0
 46 47  2  0
 16 18  1  0
 47 48  1  0
  6  7  1  0
 48 49  2  0
 49 44  1  0
 37 18  1  0
 28 29  1  0
  5  4  1  0
 11 14  1  0
 29 31  1  0
 40 41  1  0
 31 32  2  0
 38 40  1  0
 32 33  1  0
 14 64  1  1
 33 34  2  0
 38 14  1  0
 34 35  1  0
 37 82  1  1
 35 36  2  0
 36 31  1  0
 27 28  1  0
 29 30  2  0
 18 17  1  0
 23 22  1  0
 24 25  1  0
 26 24  1  0
 26 75  1  6
  5 53  1  6
  6 54  1  6
 40 86  1  6
 15 65  1  0
 15 66  1  0
 16 67  1  1
 27 76  1  6
 21 68  1  0
 21 69  1  0
 21 70  1  0
 12 58  1  0
 12 59  1  0
 12 60  1  0
 39 83  1  0
 39 84  1  0
 39 85  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 24 73  1  6
 23 71  1  0
 23 72  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
 46 88  1  0
 47 89  1  0
 48 90  1  0
 49 91  1  0
 45 87  1  0
 32 77  1  0
 33 78  1  0
 34 79  1  0
 35 80  1  0
 36 81  1  0
 25 74  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.036   3.661  -3.817  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.997   2.886  -2.970  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.916   2.204  -3.403  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.721   3.077  -1.651  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.562   2.350  -0.728  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.563   3.095   0.619  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.212   3.202   1.131  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.430   4.386   0.932  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.825   4.318   1.472  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.038   5.370   0.377  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.460   2.383   1.679  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.940   2.714   1.375  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.171   3.023   3.067  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.141   0.830   1.750  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.076   0.092   2.733  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.841  -1.370   2.836  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.514  -1.807   3.110  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.037  -2.111   1.800  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.536  -3.449   1.596  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.817  -4.249   0.670  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.498  -4.699   1.299  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.559  -5.447   0.364  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.485  -5.678  -1.058  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.644  -4.559  -1.675  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.312  -5.009  -1.854  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.805  -3.476  -0.632  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.935  -2.231  -0.558  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.480  -2.515  -0.445  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.197  -2.606  -1.591  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.724  -2.632  -2.717  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.651  -2.696  -1.301  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.146  -2.906  -0.007  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.523  -2.979   0.211  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.409  -2.846  -0.858  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.922  -2.640  -2.148  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.546  -2.566  -2.371  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.297  -1.357   0.694  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.995   0.046   0.371  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.348  -0.232  -0.322  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.083   0.885  -0.593  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.264   0.850  -0.058  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.302   0.880  -0.925  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.224   0.908  -2.142  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.589   0.877  -0.179  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.773   1.058  -0.905  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.005   1.063  -0.248  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.061   0.885   1.133  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.886   0.700   1.862  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.652   0.694   1.210  0.00  0.00           C+0
HETATM   50  H   UNK     0      -0.992   3.421  -3.533  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.174   3.384  -4.866  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.225   4.731  -3.703  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.586   2.371  -1.118  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.960   4.105   0.452  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.849   3.720   2.388  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.161   5.327   1.727  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.490   3.890   0.720  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.101   3.800   1.396  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.267   2.380   0.392  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.621   2.291   2.120  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.180   2.747   3.446  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.907   2.719   3.818  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.210   4.118   3.009  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.139   0.777   2.206  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.120   0.225   2.431  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.985   0.514   3.739  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.646  -1.887   3.345  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.112  -3.862   1.651  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.706  -5.316   2.182  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.098  -5.318   0.623  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.513  -5.649  -1.435  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.068  -6.674  -1.231  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.037  -4.272  -2.656  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.068  -4.464  -2.575  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.830  -3.098  -0.786  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.088  -1.656  -1.475  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.474  -3.015   0.840  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.905  -3.139   1.216  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.481  -2.903  -0.684  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.613  -2.537  -2.981  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.175  -2.401  -3.380  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.332  -1.102   1.156  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.013  -0.845   0.292  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.204  -0.765  -1.268  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.891   0.675  -0.581  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.077   0.425  -1.586  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.742   1.191  -1.984  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.922   1.199  -0.817  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.021   0.885   1.642  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.932   0.557   2.939  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.749   0.545   1.798  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6   40    4   53                                             
CONECT    6    5   11    7   54                                             
CONECT    7    8    6                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   55   56   57                                             
CONECT   10    8                                                            
CONECT   11    6   12   13   14                                             
CONECT   12   11   58   59   60                                             
CONECT   13   11   61   62   63                                             
CONECT   14   15   11   64   38                                             
CONECT   15   14   16   65   66                                             
CONECT   16   17   15   18   67                                             
CONECT   17   16   18                                                       
CONECT   18   19   16   37   17                                             
CONECT   19   18   20                                                       
CONECT   20   22   19   26   21                                             
CONECT   21   20   68   69   70                                             
CONECT   22   20   23                                                       
CONECT   23   24   22   71   72                                             
CONECT   24   23   25   26   73                                             
CONECT   25   24   74                                                       
CONECT   26   20   27   24   75                                             
CONECT   27   37   26   28   76                                             
CONECT   28   29   27                                                       
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33   77                                                  
CONECT   33   32   34   78                                                  
CONECT   34   33   35   79                                                  
CONECT   35   34   36   80                                                  
CONECT   36   35   31   81                                                  
CONECT   37   27   38   18   82                                             
CONECT   38   37   39   40   14                                             
CONECT   39   38   83   84   85                                             
CONECT   40    5   41   38   86                                             
CONECT   41   42   40                                                       
CONECT   42   41   44   43                                                  
CONECT   43   42                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46   87                                                  
CONECT   46   45   47   88                                                  
CONECT   47   46   48   89                                                  
CONECT   48   47   49   90                                                  
CONECT   49   48   44   91                                                  
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   12                                                            
CONECT   59   12                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   14                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   23                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   39                                                            
CONECT   84   39                                                            
CONECT   85   39                                                            
CONECT   86   40                                                            
CONECT   87   45                                                            
CONECT   88   46                                                            
CONECT   89   47                                                            
CONECT   90   48                                                            
CONECT   91   49                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  194    0
END

RDKit          3D

91 97  0  0  0  0  0  0  0  0999 V2000
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 36 81  1  0
 25 74  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂O₁₂

Average Mass

678.7310 Da

Monoisotopic Mass

678.26763 Da

IUPAC Name

(1R,3R,5S,7S,8S,9R,10S,11S,12S,13S,14S,17S)-7,8-bis(acetyloxy)-9-(benzoyloxy)-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{13,17}]octadecan-12-yl benzoate

Traditional Name

(1R,3R,5S,7S,8S,9R,10S,11S,12S,13S,14S,17S)-7,8-bis(acetyloxy)-9-(benzoyloxy)-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.0^{1,3}.0^{5,10}.0^{13,17}]octadecan-12-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])O[C@]2(O[C@@]34O[C@]3([H])C([H])([H])[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C5=C([H])C([H])=C([H])C([H])=C5[H])[C@]3(C([H])([H])[H])[C@@]4([H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]12[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H42O12/c1-19(38)44-28-30(45-20(2)39)34(3,4)24-17-25-37(48-25)29(35(24,5)31(28)47-33(42)22-15-11-8-12-16-22)27(26-23(40)18-43-36(26,6)49-37)46-32(41)21-13-9-7-10-14-21/h7-16,23-31,40H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,28+,29-,30-,31+,35+,36+,37+/m1/s1

InChI Key

BNVISAOEFRYBOH-ZOXDVVPNSA-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
Orthosiphon stamineus	JEOL database	Stampoulis, P., et al, Org. Lett. 1, 1367 (1999)

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	ALOGPS
logP	5.37	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	13.91	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	156.42 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	168.52 m³·mol⁻¹	ChemAxon
Polarizability	67.79 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Stampoulis, P., et al. (1999). Stampoulis, P., et al, Org. Lett. 1, 1367 (1999). Org. Lett..

Showing NP-Card for norstaminol A (NP0038935)

MOL for NP0038935 (norstaminol A)

3D MOL for NP0038935 (norstaminol A)

3D SDF for NP0038935 (norstaminol A)

3D-SDF for NP0038935 (norstaminol A)

PDB for NP0038935 (norstaminol A)

3D PDB for NP0038935 (norstaminol A)

SMILES for NP0038935 (norstaminol A)

INCHI for NP0038935 (norstaminol A)

Structure for NP0038935 (norstaminol A)

3D Structure for NP0038935 (norstaminol A)