NP-MRD: Showing NP-Card for n-{2-[(2s,5r)-5-[(1s,4s,4as,7r,8r,8as)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl}carboximidic acid (NP0240026)

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Record Information

Version

2.0

Created at

2022-09-06 23:44:17 UTC

Updated at

2022-09-06 23:44:17 UTC

NP-MRD ID

NP0240026

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{2-[(2s,5r)-5-[(1s,4s,4as,7r,8r,8as)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl}carboximidic acid

Description

15-Formamido-kalihinol F belongs to the class of organic compounds known as biflorane and serrulatane diterpenoids. These are diterpenoids with a structure based either on the biflorane or the serrulatane skeleton. Based on a literature review very few articles have been published on 15-formamido-kalihinol F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201442D          

 29 31  0  0  1  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5390   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6085   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -3.6945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0581   -4.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -5.3354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -5.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -6.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 22 29  1  0  0  0  0
 18 29  1  1  0  0  0
M  END

     RDKit          3D

 68 70  0  0  0  0  0  0  0  0999 V2000
   -1.4680   -0.9462    3.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524   -0.7071    2.3894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -1.3563    1.0982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4833   -0.3322    0.1161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3189    0.9185    0.4546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7795    0.5848    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919   -0.6937   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936   -1.8107    0.5568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1663   -2.4678    1.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2407   -2.8049   -0.4079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    2.0669   -0.4551 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9779    2.1458   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296    3.2769    0.3056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5954    4.3859   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    1.8570   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    1.4332    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -0.0298    0.3841 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9747   -0.9006   -0.2112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8781   -2.3481    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -0.8499   -1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -1.4744   -1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1936   -1.0927   -0.4600 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3900   -0.1608   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5598   -0.9325   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1398    1.0101   -1.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    0.1740    0.7129 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    1.2398    1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.4454    2.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305   -0.4379    0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -1.6447    3.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688   -0.4253    4.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523   -2.2148    1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -0.6546   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    1.1882    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1258    0.5485    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3639    1.4583    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -0.6969   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2623   -0.8705    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0709   -1.8413    2.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231   -2.5817    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7222   -3.4742    1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602   -3.2054   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4698    2.8085   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9445    2.6222   -1.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291    1.1559   -2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    4.5132   -1.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    5.2559    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2887    2.7308   -1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068    1.0272   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    2.0613    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    1.6838    0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -0.1300    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -2.9016   -0.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173   -2.8630   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -2.5363    1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421   -1.5230   -2.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368    0.1520   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -0.9903   -2.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -2.5319   -2.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.9872    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706   -0.3472   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983   -1.9028   -0.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4276   -1.0178   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3837    0.7718   -2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9104    1.7920   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    1.5030   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    1.9878    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    1.8877    3.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 25  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  1  1
 18 29  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 11  1  0
 11 12  1  0
 11 13  1  1
 13 14  2  3
 11  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  6
  8  3  1  0
  3  2  1  0
  2  1  2  3
  3  4  1  0
 29 22  1  0
  4 17  1  0
  4  5  1  0
 24 61  1  0
 24 62  1  0
 24 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 28 68  1  0
 22 60  1  1
 21 58  1  0
 21 59  1  0
 20 56  1  0
 20 57  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 17 52  1  1
 16 50  1  0
 16 51  1  0
 15 48  1  0
 15 49  1  0
 12 43  1  0
 12 44  1  0
 12 45  1  0
 14 46  1  0
 14 47  1  0
  5 34  1  1
  6 35  1  0
  6 36  1  0
  7 37  1  0
  7 38  1  0
  9 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
  3 32  1  1
  1 30  1  0
  1 31  1  0
  4 33  1  6
M  END


  Mrv1652309072201442D          

 29 31  0  0  1  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5390   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -1.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6085   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719   -3.6945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0581   -4.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2376   -4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8786   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444   -5.3354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -5.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -6.4915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574   -3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 22 29  1  0  0  0  0
 18 29  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0240026

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(N=CO)[C@@H]1CC[C@@](C)(O1)[C@H]1CC[C@](C)(N=C)[C@H]2CC[C@@](C)(O)[C@H](N=C)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C23H39N3O3/c1-20(2,26-14-27)17-10-13-23(5,29-17)16-8-11-21(3,25-7)15-9-12-22(4,28)19(24-6)18(15)16/h14-19,28H,6-13H2,1-5H3,(H,26,27)/t15-,16-,17-,18-,19+,21-,22+,23+/m0/s1

> <INCHI_KEY>
XZAKDBMQNHJIAW-DKNXKHEBSA-N

> <FORMULA>
C23H39N3O3

> <MOLECULAR_WEIGHT>
405.583

> <EXACT_MASS>
405.299142128

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.29313811146268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[(2S,5R)-5-[(1S,4S,4aS,7R,8R,8aS)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-decahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl}carboximidic acid

> <JCHEM_LOGP>
-0.9150056896578878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.179374342635757

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3957127958549593

> <JCHEM_PKA_STRONGEST_BASIC>
7.731531881543108

> <JCHEM_POLAR_SURFACE_AREA>
86.77000000000001

> <JCHEM_REFRACTIVITY>
113.07780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(2S,5R)-5-[(1S,4S,4aS,7R,8R,8aS)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl}carboximidic acid

> <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       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.873  -2.364   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.150  -3.616   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.657   1.180   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.131   2.627   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.136  -4.459   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.199  -4.459   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.825  -5.866   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.681  -6.896   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.842  -8.428   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.310  -8.589   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.373  -8.267   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       4.003  -9.959   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.410 -10.586   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.571 -12.117   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.347  -6.126   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12   13   15                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    4   18                                                  
CONECT   18   17   19   20   29                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   22   18                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₉N₃O₃

Average Mass

405.5830 Da

Monoisotopic Mass

405.29914 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)(N=CO)[C@@H]1CC[C@@](C)(O1)[C@H]1CC[C@](C)(N=C)[C@H]2CC[C@@](C)(O)[C@H](N=C)[C@H]12

InChI Identifier

InChI=1S/C23H39N3O3/c1-20(2,26-14-27)17-10-13-23(5,29-17)16-8-11-21(3,25-7)15-9-12-22(4,28)19(24-6)18(15)16/h14-19,28H,6-13H2,1-5H3,(H,26,27)/t15-,16-,17-,18-,19+,21-,22+,23+/m0/s1

InChI Key

XZAKDBMQNHJIAW-DKNXKHEBSA-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 biflorane and serrulatane diterpenoids. These are diterpenoids with a structure based either on the biflorane or the serrulatane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Biflorane and serrulatane diterpenoids

Alternative Parents

Substituents

Biflorane diterpenoid
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
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

78440437

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587863

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{2-[(2s,5r)-5-[(1s,4s,4as,7r,8r,8as)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl}carboximidic acid (NP0240026)

MOL for NP0240026 (n-{2-[(2s,5r)-5-[(1s,4s,4as,7r,8r,8as)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl}carboximidic acid)

3D MOL for NP0240026 (n-{2-[(2s,5r)-5-[(1s,4s,4as,7r,8r,8as)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl}carboximidic acid)

3D SDF for NP0240026 (n-{2-[(2s,5r)-5-[(1s,4s,4as,7r,8r,8as)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl}carboximidic acid)

3D-SDF for NP0240026 (n-{2-[(2s,5r)-5-[(1s,4s,4as,7r,8r,8as)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl}carboximidic acid)

PDB for NP0240026 (n-{2-[(2s,5r)-5-[(1s,4s,4as,7r,8r,8as)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl}carboximidic acid)

3D PDB for NP0240026 (n-{2-[(2s,5r)-5-[(1s,4s,4as,7r,8r,8as)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl}carboximidic acid)

SMILES for NP0240026 (n-{2-[(2s,5r)-5-[(1s,4s,4as,7r,8r,8as)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl}carboximidic acid)

INCHI for NP0240026 (n-{2-[(2s,5r)-5-[(1s,4s,4as,7r,8r,8as)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl}carboximidic acid)

Structure for NP0240026 (n-{2-[(2s,5r)-5-[(1s,4s,4as,7r,8r,8as)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl}carboximidic acid)

3D Structure for NP0240026 (n-{2-[(2s,5r)-5-[(1s,4s,4as,7r,8r,8as)-7-hydroxy-4,7-dimethyl-4,8-bis(methylideneamino)-octahydronaphthalen-1-yl]-5-methyloxolan-2-yl]propan-2-yl}carboximidic acid)