NP-MRD: Showing NP-Card for (1'r,2s,2's,3'r,4'r,6'r,11's)-4',6'-dihydroxy-11'-[(1s)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0²,⁶]tetradecan]-5-one (NP0252262)

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Record Information

Version

2.0

Created at

2022-09-07 15:43:08 UTC

Updated at

2022-09-07 15:43:08 UTC

NP-MRD ID

NP0252262

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,2s,2's,3'r,4'r,6'r,11's)-4',6'-dihydroxy-11'-[(1s)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0²,⁶]tetradecan]-5-one

Description

(1'R,2S,2'S,3'R,4'R,6'R,11'S)-4',6'-dihydroxy-11'-[(1S)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-5H-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0²,⁶]Tetradecane]-5-one belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom. (1'r,2s,2's,3'r,4'r,6'r,11's)-4',6'-dihydroxy-11'-[(1s)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0²,⁶]tetradecan]-5-one is found in Stemona cochinchinensis. Based on a literature review very few articles have been published on (1'R,2S,2'S,3'R,4'R,6'R,11'S)-4',6'-dihydroxy-11'-[(1S)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-5H-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0²,⁶]Tetradecane]-5-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072217432D          

 29 32  0  0  1  0            999 V2000
   -0.6765   -3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114   -2.6558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5381   -3.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -1.8681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3846   -1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -1.0443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8290   -0.8477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1064   -0.0708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9647    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -0.0945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2167    0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -0.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8444   -0.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -0.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113   -1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654   -2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -1.3517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0658   -1.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -2.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -1.7932    0.0000 N   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  1  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 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
  5 29  1  0  0  0  0
  9 29  1  6  0  0  0
M  END

     RDKit          3D

 64 67  0  0  0  0  0  0  0  0999 V2000
    4.3015    3.5057   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    2.4343   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502    1.0540   -0.6805 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0250    0.8570   -2.0274 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930    0.0464    0.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8478   -1.3202    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -2.4370    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315   -2.1200    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -0.7311    0.8714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2679   -0.4329    0.8917 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9245   -0.4662    2.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1598    0.4861    3.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.1293    1.8710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9942    1.4688    1.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -0.7038    0.6569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3246   -1.8233    1.0947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384   -1.8455    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4585   -2.7165    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -0.6866   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7189   -0.3798   -1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166   -0.0029   -0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694    1.1364   -1.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371    2.3080   -1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -1.1395    0.0713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2275   -2.4905    0.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -0.6399   -1.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547   -1.1944   -1.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -0.2972   -1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278   -0.1236   -0.2393 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8739    3.1646   -1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    3.9268   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    4.3713   -1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    2.5176    0.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    2.5510   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039    1.0581   -0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311    0.6609   -2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    0.3992    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112   -1.4338    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144   -1.4172   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688   -3.3428    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -2.7080   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889   -2.3416    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -2.9209    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891   -0.1552    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    0.6689    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182   -1.4763    2.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    1.0017    3.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6685   -0.0432    3.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828    1.3071    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0131    0.0471    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4987    2.0981    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3701    0.0426   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4354    0.2897   -0.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2778   -1.3092   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4740    3.0417   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    2.7324   -0.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0032    2.1642   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8467   -2.8130   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473    0.4592   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -0.9558   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307   -2.2112   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -1.2949   -2.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   -0.6583   -2.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    0.7037   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  7  8  1  0
  8  9  1  0
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 13 14  1  0
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 16 17  1  0
 17 18  2  0
 17 19  1  0
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 19 21  2  0
 21 22  1  0
 22 23  1  0
 15 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29  5  1  0
 29  9  1  0
 24 10  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  1
  4 36  1  0
  5 37  1  1
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  1
 10 45  1  6
 11 46  1  1
 12 47  1  0
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 13 50  1  1
 14 51  1  0
 20 52  1  0
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 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
M  END


  Mrv1652309072217432D          

 29 32  0  0  1  0            999 V2000
   -0.6765   -3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -2.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114   -2.6558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5381   -3.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -1.8681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3846   -1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -1.0443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8290   -0.8477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1064   -0.0708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9647    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311   -0.0945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2167    0.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1633   -0.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8444   -0.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -0.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729   -2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113   -1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654   -2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -1.3517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0658   -1.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -2.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -2.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -1.7932    0.0000 N   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  1  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
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 19 20  1  0  0  0  0
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  5 29  1  0  0  0  0
  9 29  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0252262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](O)[C@@H]1CCC[C@@H]2[C@@H]3[C@@H](C)[C@@H](O)[C@]4(OC(=O)C(C)=C4OC)[C@@]3(O)CCCN12

> <INCHI_IDENTIFIER>
InChI=1S/C22H35NO6/c1-5-16(24)14-8-6-9-15-17-12(2)18(25)22(19(28-4)13(3)20(26)29-22)21(17,27)10-7-11-23(14)15/h12,14-18,24-25,27H,5-11H2,1-4H3/t12-,14+,15-,16+,17+,18-,21-,22-/m1/s1

> <INCHI_KEY>
ZTDYHFFIUWALHQ-PXMOKWDTSA-N

> <FORMULA>
C22H35NO6

> <MOLECULAR_WEIGHT>
409.523

> <EXACT_MASS>
409.246437851

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
44.83604436530743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'R,2S,2'S,3'R,4'R,6'R,11'S)-4',6'-dihydroxy-11'-[(1S)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-5H-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0^{2,6}]tetradecane]-5-one

> <JCHEM_LOGP>
1.0948420916666657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.73669298436845

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.006109029707194

> <JCHEM_PKA_STRONGEST_BASIC>
7.806582984310394

> <JCHEM_POLAR_SURFACE_AREA>
99.46

> <JCHEM_REFRACTIVITY>
107.92179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,2'S,3'R,4'R,6'R,11'S)-4',6'-dihydroxy-11'-[(1S)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0^{2,6}]tetradecane]-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.263  -6.750   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.785  -5.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.768  -4.957   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.005  -6.526   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.606  -3.487   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.718  -2.229   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.364  -0.831   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.897  -0.691   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.785  -1.949   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.281  -1.582   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.799  -0.132   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.534   1.429   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.338  -0.176   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.871   1.398   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.772  -1.654   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.043  -0.785   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.262  -1.726   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.829  -1.505   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.744  -3.176   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.149  -4.064   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.421  -3.104   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.215  -4.642   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.288  -6.484   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.500  -2.523   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.589  -3.641   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.525  -4.063   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.337  -5.042   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.830  -4.724   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.139  -3.347   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   29                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   21   24                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   15   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   15   10   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    5    9                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₅NO₆

Average Mass

409.5230 Da

Monoisotopic Mass

409.24644 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](O)[C@@H]1CCC[C@@H]2[C@@H]3[C@@H](C)[C@@H](O)[C@]4(OC(=O)C(C)=C4OC)[C@@]3(O)CCCN12

InChI Identifier

InChI=1S/C22H35NO6/c1-5-16(24)14-8-6-9-15-17-12(2)18(25)22(19(28-4)13(3)20(26)29-22)21(17,27)10-7-11-23(14)15/h12,14-18,24-25,27H,5-11H2,1-4H3/t12-,14+,15-,16+,17+,18-,21-,22-/m1/s1

InChI Key

ZTDYHFFIUWALHQ-PXMOKWDTSA-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
Stemona cochinchinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepanes

Sub Class

Not Available

Direct Parent

Azepanes

Alternative Parents

Substituents

Azepane
Piperidine
2-furanone
Dihydrofuran
Cyclic alcohol
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous ester
Lactone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid ester
1,2-aminoalcohol
Amino acid or derivatives
Monocarboxylic acid or derivatives
Azacycle
Oxacycle
Carboxylic acid derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Alcohol
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

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

162994550

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,2s,2's,3'r,4'r,6'r,11's)-4',6'-dihydroxy-11'-[(1s)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0²,⁶]tetradecan]-5-one (NP0252262)

MOL for NP0252262 ((1'r,2s,2's,3'r,4'r,6'r,11's)-4',6'-dihydroxy-11'-[(1s)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0²,⁶]tetradecan]-5-one)

3D MOL for NP0252262 ((1'r,2s,2's,3'r,4'r,6'r,11's)-4',6'-dihydroxy-11'-[(1s)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0²,⁶]tetradecan]-5-one)

3D SDF for NP0252262 ((1'r,2s,2's,3'r,4'r,6'r,11's)-4',6'-dihydroxy-11'-[(1s)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0²,⁶]tetradecan]-5-one)

3D-SDF for NP0252262 ((1'r,2s,2's,3'r,4'r,6'r,11's)-4',6'-dihydroxy-11'-[(1s)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0²,⁶]tetradecan]-5-one)

PDB for NP0252262 ((1'r,2s,2's,3'r,4'r,6'r,11's)-4',6'-dihydroxy-11'-[(1s)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0²,⁶]tetradecan]-5-one)

3D PDB for NP0252262 ((1'r,2s,2's,3'r,4'r,6'r,11's)-4',6'-dihydroxy-11'-[(1s)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0²,⁶]tetradecan]-5-one)

SMILES for NP0252262 ((1'r,2s,2's,3'r,4'r,6'r,11's)-4',6'-dihydroxy-11'-[(1s)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0²,⁶]tetradecan]-5-one)

INCHI for NP0252262 ((1'r,2s,2's,3'r,4'r,6'r,11's)-4',6'-dihydroxy-11'-[(1s)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0²,⁶]tetradecan]-5-one)

Structure for NP0252262 ((1'r,2s,2's,3'r,4'r,6'r,11's)-4',6'-dihydroxy-11'-[(1s)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0²,⁶]tetradecan]-5-one)

3D Structure for NP0252262 ((1'r,2s,2's,3'r,4'r,6'r,11's)-4',6'-dihydroxy-11'-[(1s)-1-hydroxypropyl]-3-methoxy-3',4-dimethyl-10'-azaspiro[furan-2,5'-tricyclo[8.4.0.0²,⁶]tetradecan]-5-one)