NP-MRD: Showing NP-Card for [(4s,5r,9s,10r,13r,14s)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1r,4s,5r,9s,10r,13r,14r)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate (NP0229626)

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Record Information

Version

1.0

Created at

2022-09-06 09:46:22 UTC

Updated at

2022-09-06 09:46:23 UTC

NP-MRD ID

NP0229626

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(4s,5r,9s,10r,13r,14s)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1r,4s,5r,9s,10r,13r,14r)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate

Description

[(4S,5R,9S,10R,13R,14S)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-14-yl]methyl (1R,4S,5R,9S,10R,13R,14R)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecane-14-carboxylate belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. [(4s,5r,9s,10r,13r,14s)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1r,4s,5r,9s,10r,13r,14r)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate is found in Annona squamosa. Based on a literature review very few articles have been published on [(4S,5R,9S,10R,13R,14S)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-14-yl]methyl (1R,4S,5R,9S,10R,13R,14R)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecane-14-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211462D          

 45 52  0  0  1  0            999 V2000
   -4.4607   -2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -1.2865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2544   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0549   -1.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2823   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093   -0.2939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3932    0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737    0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    1.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088   -0.4935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3398    0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513   -0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -1.8928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8044   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4842   -0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2417    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5946    0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7095   -0.3691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8366    1.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8140   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 13 18  1  0  0  0  0
  2 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  6  0  0  0
 25 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
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 38 39  2  0  0  0  0
 31 40  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 25 43  1  0  0  0  0
 43 44  1  6  0  0  0
 27 44  1  1  0  0  0
 19 45  1  0  0  0  0
 13 45  1  0  0  0  0
M  END

     RDKit          2D

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 36 35  1  0
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 44 27  1  0
 27 26  1  1
 26 25  1  0
 25 23  1  0
 23 24  2  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  1  1
 19 45  1  0
 45 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18  2  1  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  8  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 36 38  1  1
 38 39  2  0
 30 36  1  0
 30 31  1  0
 27 40  1  0
 15 19  1  0
 10  2  1  0
 25 43  1  0
 18 13  1  0
 12 13  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 35 90  1  0
 35 91  1  0
 34 88  1  0
 34 89  1  0
 33 86  1  0
 33 87  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 40 96  1  6
 41 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
 43101  1  1
 44102  1  0
 44103  1  0
 26 76  1  0
 26 77  1  0
 25 75  1  6
 21 73  1  0
 21 74  1  0
 20 72  1  0
 45104  1  0
 45105  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  6
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  1
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
 10 59  1  1
 11 60  1  0
 11 61  1  0
 12 62  1  0
 12 63  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  6
 38 95  1  0
M  END


  Mrv1652309062211462D          

 45 52  0  0  1  0            999 V2000
   -4.4607   -2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -1.2865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2544   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0549   -1.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2823   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093   -0.2939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3932    0.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737    0.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    1.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088   -0.4935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3398    0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353   -0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2513   -0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -1.8928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8044   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -2.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8678   -1.5041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8251   -1.1288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1392   -1.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2417    0.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.1407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4794    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    0.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5946    0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    0.4175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7095   -0.3691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4700   -1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    0.5954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3527    1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    1.6827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -0.5708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6431   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.9152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8140   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314   -0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  1  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 13 18  1  0  0  0  0
  2 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 23  1  6  0  0  0
 25 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
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 38 39  2  0  0  0  0
 31 40  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 25 43  1  0  0  0  0
 43 44  1  6  0  0  0
 27 44  1  1  0  0  0
 19 45  1  0  0  0  0
 13 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229626

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]1(CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(C[C@H]4C(=O)OC[C@]3(O)CC45C[C@H]3CC[C@H]4[C@]3(C)CCC[C@@](C)(C=O)[C@H]3CC5)CC[C@H]12)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O5/c1-34(23-41)13-5-15-36(3)29(34)11-17-38-19-26(7-9-31(36)38)28(21-38)33(43)45-25-40(44)22-39-18-12-30-35(2,24-42)14-6-16-37(30,4)32(39)10-8-27(40)20-39/h23-24,26-32,44H,5-22,25H2,1-4H3/t26-,27-,28-,29-,30-,31+,32+,34+,35+,36-,37-,38-,39?,40-/m1/s1

> <INCHI_KEY>
SAUDOPUDLXLFLB-LREWEUKHSA-N

> <FORMULA>
C40H60O5

> <MOLECULAR_WEIGHT>
620.915

> <EXACT_MASS>
620.444075032

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
71.19980806636757

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(4S,5R,9S,10R,13R,14S)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-14-yl]methyl (1R,4S,5R,9S,10R,13R,14R)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-14-carboxylate

> <JCHEM_LOGP>
7.231799996000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.752200230639342

> <JCHEM_PKA_STRONGEST_BASIC>
-3.344587619118351

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
174.74630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(4S,5R,9S,10R,13R,14S)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecan-14-yl]methyl (1R,4S,5R,9S,10R,13R,14R)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-14-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.327  -3.885   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.739  -2.402   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.808  -3.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.303  -3.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.727  -1.656   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.657  -0.549   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.934   0.312   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.031   0.858   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.936   2.104   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -9.163  -0.921   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.101   0.218   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.599  -0.134   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.069  -1.617   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.209  -2.635   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.157  -3.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.235  -4.735   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.805  -4.396   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -7.220  -2.808   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.407  -2.107   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.126  -2.963   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.422  -0.923   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.904  -1.185   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.081  -0.001   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.451   1.444   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.599  -0.263   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.761   0.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.273   0.155   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.843   1.624   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.354   1.935   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.389   0.779   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.924  -0.689   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.477  -2.163   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.964  -1.825   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.468  -1.493   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.932  -0.025   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.892   1.111   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.992   2.190   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.613   2.626   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.162   3.141   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.392  -1.066   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.934  -2.642   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.356  -2.939   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.310  -1.708   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.386  -0.839   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.539  -0.944   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10   18                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   10                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    6    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18   45                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13    2                                                  
CONECT   19   15   20   21   45                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   43                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   40   44                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   33   40                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   30   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   31   27   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   25   44                                                  
CONECT   44   43   27                                                       
CONECT   45   19   13                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

View in JSmol

Synonyms

Value	Source
[(4S,5R,9S,10R,13R,14S)-5-Formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0,.0,]hexadecan-14-yl]methyl (1R,4S,5R,9S,10R,13R,14R)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0,.0,]hexadecane-14-carboxylic acid	Generator

Chemical Formula

C₄₀H₆₀O₅

Average Mass

620.9150 Da

Monoisotopic Mass

620.44408 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@]1(CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(C[C@H]4C(=O)OC[C@]3(O)CC45C[C@H]3CC[C@H]4[C@]3(C)CCC[C@@](C)(C=O)[C@H]3CC5)CC[C@H]12)C=O

InChI Identifier

InChI=1S/C40H60O5/c1-34(23-41)13-5-15-36(3)29(34)11-17-38-19-26(7-9-31(36)38)28(21-38)33(43)45-25-40(44)22-39-18-12-30-35(2,24-42)14-6-16-37(30,4)32(39)10-8-27(40)20-39/h23-24,26-32,44H,5-22,25H2,1-4H3/t26-,27-,28-,29-,30-,31+,32+,34+,35+,36-,37-,38-,39?,40-/m1/s1

InChI Key

SAUDOPUDLXLFLB-LREWEUKHSA-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
Annona squamosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Kaurane diterpenoids

Alternative Parents

Substituents

Kaurane diterpenoid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

163188239

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(4s,5r,9s,10r,13r,14s)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1r,4s,5r,9s,10r,13r,14r)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate (NP0229626)

MOL for NP0229626 ([(4s,5r,9s,10r,13r,14s)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1r,4s,5r,9s,10r,13r,14r)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

3D MOL for NP0229626 ([(4s,5r,9s,10r,13r,14s)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1r,4s,5r,9s,10r,13r,14r)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

3D SDF for NP0229626 ([(4s,5r,9s,10r,13r,14s)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1r,4s,5r,9s,10r,13r,14r)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

3D-SDF for NP0229626 ([(4s,5r,9s,10r,13r,14s)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1r,4s,5r,9s,10r,13r,14r)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

PDB for NP0229626 ([(4s,5r,9s,10r,13r,14s)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1r,4s,5r,9s,10r,13r,14r)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

3D PDB for NP0229626 ([(4s,5r,9s,10r,13r,14s)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1r,4s,5r,9s,10r,13r,14r)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

SMILES for NP0229626 ([(4s,5r,9s,10r,13r,14s)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1r,4s,5r,9s,10r,13r,14r)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

INCHI for NP0229626 ([(4s,5r,9s,10r,13r,14s)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1r,4s,5r,9s,10r,13r,14r)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

Structure for NP0229626 ([(4s,5r,9s,10r,13r,14s)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1r,4s,5r,9s,10r,13r,14r)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)

3D Structure for NP0229626 ([(4s,5r,9s,10r,13r,14s)-5-formyl-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl (1r,4s,5r,9s,10r,13r,14r)-5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-14-carboxylate)