NP-MRD: Showing NP-Card for (1s,2s,3r,5r,6s,8r,10s)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-13(20),17-dien-8-ium-8-olate (NP0214028)

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Record Information

Version

2.0

Created at

2022-09-05 13:12:44 UTC

Updated at

2022-09-05 13:12:44 UTC

NP-MRD ID

NP0214028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3r,5r,6s,8r,10s)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-13(20),17-dien-8-ium-8-olate

Description

AKOS032961701 belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen. Based on a literature review very few articles have been published on AKOS032961701.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215122D          

 29 34  0  0  1  0            999 V2000
    4.4334   -0.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919    0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    2.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    3.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    2.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    2.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3715    1.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892    1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    1.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8042    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    3.1865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7948    3.2494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5929    3.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    4.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5560    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262    4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    4.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    3.7085    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
   -0.1075    4.3091    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2469    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610    2.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8499    1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
  6 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 23  1  0  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  6  0  0  0
M  CHG  2  25   1  26  -1
M  END

     RDKit          3D

 58 63  0  0  0  0  0  0  0  0999 V2000
    3.8442    3.4047    3.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272    2.5281    2.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3360    1.5531    1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    1.5382    1.2935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    0.6659    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -0.2709    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114   -0.6931   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   -2.2112   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -2.6349   -1.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469   -2.1548   -0.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665   -0.9684   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -0.1333    0.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8563    0.6445    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021    0.8599   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    1.0027   -1.9440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    1.7553   -0.5042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0226    1.4005    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962   -0.0890    0.7887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9845   -0.9120    0.5343 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5475   -1.5620    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -1.9726   -0.3374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7026   -2.4450   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -3.2098   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377   -1.5620   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2041   -0.3913   -0.1876 N   0  0  1  0  0  4  0  0  0  0  0  0
   -4.3793   -0.6852    0.4711 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.5328    0.6625   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928    1.4861   -1.5977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8834    2.8814   -2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5902    3.7051    4.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    3.0543    2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157    4.3543    2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -0.2223   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7823   -0.3831    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987   -2.5875    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069   -2.4649   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108    0.2837    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    1.7497    1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    2.7922   -0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0797    1.8166    0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793    1.8426    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -0.3244    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -2.5599    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211   -1.7698    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -0.9750    2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047   -2.9035    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -3.1073   -2.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -1.6352   -2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863   -3.8548   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -3.8342   -1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614   -1.3275   -1.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -2.3841   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596    0.1454   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109    1.2864   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    1.0497   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7533    3.1968   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675    2.9224   -3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844    3.6468   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  6
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 21 22  1  0
 22 23  1  0
 13  5  1  0
 28 16  1  0
 11  6  1  0
 19 12  1  0
 23 10  1  0
 25 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
 13 37  1  0
 13 38  1  0
 16 39  1  1
 17 40  1  0
 17 41  1  0
 18 42  1  1
 20 43  1  0
 20 44  1  0
 20 45  1  0
 21 46  1  1
 24 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  6
 29 56  1  0
 29 57  1  0
 29 58  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
M  CHG  2  25   1  26  -1
M  END


  Mrv1652309052215122D          

 29 34  0  0  1  0            999 V2000
    4.4334   -0.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919    0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    0.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    1.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    2.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    3.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1469    2.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    2.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3715    1.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892    1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9041    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    1.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8042    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174    3.1865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7948    3.2494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5929    3.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    4.0964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5560    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3262    4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0281    4.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    3.7085    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
   -0.1075    4.3091    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2469    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610    2.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8499    1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  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  2  0  0  0  0
  6 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 23  1  0  0  0  0
 21 24  1  1  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  6  0  0  0
M  CHG  2  25   1  26  -1
M  END
> <DATABASE_ID>
NP0214028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C2CCOC3=C2[C@@]2(C1)C(=O)[C@@H]1C[C@@H]4[C@@]2(C)[C@@H](C[N@+]4([O-])C[C@H]1C)CC3

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO5/c1-12-10-24(27)11-13-4-5-17-19-14(6-7-29-17)16(21(26)28-3)9-23(19)20(25)15(12)8-18(24)22(13,23)2/h12-13,15,18H,4-11H2,1-3H3/t12-,13-,15-,18-,22-,23+,24-/m1/s1

> <INCHI_KEY>
OHPSOIUFKKLGIW-AWVORQCJSA-N

> <FORMULA>
C23H29NO5

> <MOLECULAR_WEIGHT>
399.487

> <EXACT_MASS>
399.204573038

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.46457595207018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3R,5R,6S,8R,10S)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1^{1,5}.0^{2,10}.0^{3,8}.0^{17,20}]henicosa-13(20),17-dien-8-ium-8-olate

> <JCHEM_LOGP>
0.6496423373333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.58273288412835

> <JCHEM_PKA_STRONGEST_BASIC>
3.725590654740294

> <JCHEM_POLAR_SURFACE_AREA>
75.66

> <JCHEM_REFRACTIVITY>
108.5183

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,5R,6S,8R,10S)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1^{1,5}.0^{2,10}.0^{3,8}.0^{17,20}]henicosa-13(20),17-dien-8-ium-8-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       8.276  -0.705   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.825   0.767   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.324   1.113   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.274  -0.014   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.873   2.586   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.775   3.830   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.341   3.855   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.102   5.200   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.297   6.519   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.724   6.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.874   5.125   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.223   4.683   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.427   3.113   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.966   3.424   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.554   2.001   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.235   3.429   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.501   4.493   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.899   5.948   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.350   6.066   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.840   6.456   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.431   7.647   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.771   8.462   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.209   7.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.919   8.189   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.855   6.923   0.000  0.00  0.00           N+1
HETATM   26  O   UNK     0      -0.201   8.044   0.000  0.00  0.00           O-1
HETATM   27  C   UNK     0      -0.461   5.945   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.301   4.270   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.586   3.422   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13   14   19                                             
CONECT   13   12    5                                                       
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   12   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   10                                                       
CONECT   24   21   25                                                       
CONECT   25   24   18   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   16   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₉NO₅

Average Mass

399.4870 Da

Monoisotopic Mass

399.20457 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C2CCOC3=C2[C@@]2(C1)C(=O)[C@@H]1C[C@@H]4[C@@]2(C)[C@@H](C[N@+]4([O-])C[C@H]1C)CC3

InChI Identifier

InChI=1S/C23H29NO5/c1-12-10-24(27)11-13-4-5-17-19-14(6-7-29-17)16(21(26)28-3)9-23(19)20(25)15(12)8-18(24)22(13,23)2/h12-13,15,18H,4-11H2,1-3H3/t12-,13-,15-,18-,22-,23+,24-/m1/s1

InChI Key

OHPSOIUFKKLGIW-AWVORQCJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indolizidines

Sub Class

Not Available

Direct Parent

Indolizidines

Alternative Parents

Substituents

Indole or derivatives
Indolizidine
Piperidine
N-alkylpyrrolidine
Trialkyl amine oxide
Pyrrolidine
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ketone
N-oxide
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Trisubstituted n-oxide
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organic salt
Organic cation
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

28425427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91885099

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3r,5r,6s,8r,10s)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-13(20),17-dien-8-ium-8-olate (NP0214028)

MOL for NP0214028 ((1s,2s,3r,5r,6s,8r,10s)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-13(20),17-dien-8-ium-8-olate)

3D MOL for NP0214028 ((1s,2s,3r,5r,6s,8r,10s)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-13(20),17-dien-8-ium-8-olate)

3D SDF for NP0214028 ((1s,2s,3r,5r,6s,8r,10s)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-13(20),17-dien-8-ium-8-olate)

3D-SDF for NP0214028 ((1s,2s,3r,5r,6s,8r,10s)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-13(20),17-dien-8-ium-8-olate)

PDB for NP0214028 ((1s,2s,3r,5r,6s,8r,10s)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-13(20),17-dien-8-ium-8-olate)

3D PDB for NP0214028 ((1s,2s,3r,5r,6s,8r,10s)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-13(20),17-dien-8-ium-8-olate)

SMILES for NP0214028 ((1s,2s,3r,5r,6s,8r,10s)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-13(20),17-dien-8-ium-8-olate)

INCHI for NP0214028 ((1s,2s,3r,5r,6s,8r,10s)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-13(20),17-dien-8-ium-8-olate)

Structure for NP0214028 ((1s,2s,3r,5r,6s,8r,10s)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-13(20),17-dien-8-ium-8-olate)

3D Structure for NP0214028 ((1s,2s,3r,5r,6s,8r,10s)-18-(methoxycarbonyl)-2,6-dimethyl-21-oxo-14-oxa-8-azahexacyclo[11.6.1.1¹,⁵.0²,¹⁰.0³,⁸.0¹⁷,²⁰]henicosa-13(20),17-dien-8-ium-8-olate)