NP-MRD: Showing NP-Card for 11-chloro-21,23-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl 2-(n,2-dimethylprop-2-enamido)propanoate (NP0322939)

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Record Information

Version

2.0

Created at

2022-09-12 02:02:06 UTC

Updated at

2022-09-12 02:02:07 UTC

NP-MRD ID

NP0322939

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-chloro-21,23-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl 2-(n,2-dimethylprop-2-enamido)propanoate

Description

AC1L8X9Q belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton. 11-chloro-21,23-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl 2-(n,2-dimethylprop-2-enamido)propanoate is found in Mallotus nudiflorus. AC1L8X9Q is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171516542D          

 52 55  0  0  0  0            999 V2000
   -7.3045    5.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195    5.2426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    5.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6635    6.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8430    6.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075    6.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    7.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    6.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    7.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    6.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    7.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    7.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    8.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695    8.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    6.6862    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967    5.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    5.1789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272    5.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9223    4.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    4.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348    2.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    1.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    1.8319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    3.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    2.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702    2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    3.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    4.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814    4.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087    4.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3346    4.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497    3.9078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647    3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    2.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    3.3266    0.0000 O   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  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  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 26 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 45 52  1  0  0  0  0
M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
    9.7416    0.8288    0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8160   -0.1147    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0371   -1.2286    1.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5916    1.0554   -0.6899 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5671   -0.8525   -0.0355 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4090   -2.0675    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -0.5127   -1.0035 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3569   -1.6771   -1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2404   -0.3887   -0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -0.7193    0.9511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    0.0939   -0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    0.1762   -0.0459 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5526    1.6465    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7101    2.3704   -1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    2.1068   -1.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    3.3486   -1.4918 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3072    4.3277   -2.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429    3.4771   -1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446    2.5409   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    2.9547   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010    4.3337   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393    5.2948   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917    6.6403   -0.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558    7.0955    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    4.8472   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    6.1195   -0.9865 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    2.1999   -0.2707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6225    1.3984   -1.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8430    1.7651   -1.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2340    1.4937    1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1830    0.6539    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7022   -0.4909    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0680   -1.6163    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316   -2.6029    1.3112 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5924   -3.3359    1.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6456   -3.2074    3.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5116   -3.5349    0.7740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9089   -4.1706    1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273   -2.7269    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079   -3.6193    0.0294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5837   -4.8327   -0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917   -5.2311   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -6.2133   -1.5751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595   -4.4942   -0.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -2.9374   -0.7218 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0442   -3.9389   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -1.8315    0.0894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2911   -0.7445    0.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492   -0.5798   -0.5942 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4623   -0.5049   -2.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6119    0.7730    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4992   -2.6439   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500   -4.8474   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -3.4634   -1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -4.3117   -0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551   -2.1669    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    0.4603   -2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0908   -1.2663   -2.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068   -0.7140   -2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 34  2  0
 34 33  1  0
 33 31  2  0
 31 32  1  0
 31 28  1  0
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M  END


  Mrv1533004171516542D          

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   -0.6203    1.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    1.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0942    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    1.8319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231    2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3702    2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5141    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3346    4.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497    3.9078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3647    3.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    2.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443    3.3266    0.0000 O   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
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 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 45 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322939

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C=CC=C(C)C(OC)C2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)C(C)=C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C37H50ClN3O11/c1-19(2)33(43)40(7)22(5)34(44)51-28-17-29(42)41(8)24-15-23(16-25(47-9)30(24)38)31(49-11)20(3)13-12-14-27(48-10)37(46)18-26(50-35(45)39-37)21(4)32-36(28,6)52-32/h12-16,21-22,26-28,31-32,46H,1,17-18H2,2-11H3,(H,39,45)

> <INCHI_KEY>
SYEBRFJSVSBINL-UHFFFAOYSA-N

> <FORMULA>
C37H50ClN3O11

> <MOLECULAR_WEIGHT>
748.27

> <EXACT_MASS>
747.3133871

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
76.53900885025816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-(N,2-dimethylprop-2-enamido)propanoate

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.7463323023333315

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.712734950199252

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.368369110504025

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4518097345662552

> <JCHEM_POLAR_SURFACE_AREA>
165.7

> <JCHEM_REFRACTIVITY>
191.27090000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-(N,2-dimethylprop-2-enamido)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0     -13.635  11.032   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -12.730   9.786   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -11.198   9.947   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.572  11.354   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.040  11.515   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.414  12.922   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.882  13.083   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.256  14.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.977  11.837   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.351  13.244   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.351  14.784   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.446  11.998   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.819  13.405   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.288  13.566   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.661  14.973   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.130  15.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.382  12.320   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       0.149  12.481   0.000  0.00  0.00          Cl+0
HETATM   19  C   UNK     0      -2.009  10.913   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.540  10.752   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.104   9.667   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.424   9.861   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.722   8.099   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.261   8.147   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.246   6.635   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.492   5.730   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.492   4.190   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.158   3.420   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.158   1.880   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.176   4.190   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.176   5.730   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.509   3.420   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.509   1.880   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.843   4.190   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.843   5.730   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.177   3.420   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.511   4.190   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.177   1.880   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.737   6.635   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.371   5.139   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.424   5.256   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.275   6.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.325   7.777   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.752   9.207   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.856   7.616   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.761   8.862   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.293   8.701   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -11.825   8.540   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0     -10.919   7.294   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0     -10.014   6.049   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.641   4.642   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -8.483   6.210   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   12                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   26   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   39   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46    3   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   45                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₀ClN₃O₁₁

Average Mass

748.2700 Da

Monoisotopic Mass

747.31339 Da

IUPAC Name

11-chloro-21-hydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18-pentaen-6-yl 2-(N,2-dimethylprop-2-enamido)propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C=CC=C(C)C(OC)C2=CC(OC)=C(Cl)C(=C2)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)C(C)=C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2

InChI Identifier

InChI=1S/C37H50ClN3O11/c1-19(2)33(43)40(7)22(5)34(44)51-28-17-29(42)41(8)24-15-23(16-25(47-9)30(24)38)31(49-11)20(3)13-12-14-27(48-10)37(46)18-26(50-35(45)39-37)21(4)32-36(28,6)52-32/h12-16,21-22,26-28,31-32,46H,1,17-18H2,2-11H3,(H,39,45)

InChI Key

SYEBRFJSVSBINL-UHFFFAOYSA-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
Trewia nudiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isocopalane and spongiane diterpenoids. These are diterpenoids with a structure based on the isocopalane (Tetradecahydro-1,1,4a,7,8,8a-hexamethylphenanthrene) or the 15,16-epoxyisocopalane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Isocopalane and spongiane diterpenoids

Alternative Parents

Substituents

Spongiane diterpenoid
12-oxosteroid
Oxosteroid
Steroid
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Furan
Heteroaromatic compound
Ketone
Carboxylic acid ester
Cyclic ketone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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
logP	2.74	ALOGPS
logP	3.75	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.37	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	165.7 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	191.27 m³·mol⁻¹	ChemAxon
Polarizability	76.54 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

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

434334

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-chloro-21,23-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl 2-(n,2-dimethylprop-2-enamido)propanoate (NP0322939)

MOL for NP0322939 (11-chloro-21,23-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl 2-(n,2-dimethylprop-2-enamido)propanoate)

3D MOL for NP0322939 (11-chloro-21,23-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl 2-(n,2-dimethylprop-2-enamido)propanoate)

3D SDF for NP0322939 (11-chloro-21,23-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl 2-(n,2-dimethylprop-2-enamido)propanoate)

3D-SDF for NP0322939 (11-chloro-21,23-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl 2-(n,2-dimethylprop-2-enamido)propanoate)

PDB for NP0322939 (11-chloro-21,23-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl 2-(n,2-dimethylprop-2-enamido)propanoate)

3D PDB for NP0322939 (11-chloro-21,23-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl 2-(n,2-dimethylprop-2-enamido)propanoate)

SMILES for NP0322939 (11-chloro-21,23-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl 2-(n,2-dimethylprop-2-enamido)propanoate)

INCHI for NP0322939 (11-chloro-21,23-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl 2-(n,2-dimethylprop-2-enamido)propanoate)

Structure for NP0322939 (11-chloro-21,23-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl 2-(n,2-dimethylprop-2-enamido)propanoate)

3D Structure for NP0322939 (11-chloro-21,23-dihydroxy-12,15,20-trimethoxy-2,5,9,16-tetramethyl-8-oxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1¹⁰,¹⁴.0³,⁵]hexacosa-10(26),11,13,16,18,22-hexaen-6-yl 2-(n,2-dimethylprop-2-enamido)propanoate)