NP-MRD: Showing NP-Card for Maytenoid F (NP0332041)

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Record Information

Version

2.0

Created at

2023-10-31 04:23:14 UTC

Updated at

2024-09-03 04:17:48 UTC

NP-MRD ID

NP0332041

Natural Product DOI

https://doi.org/10.57994/1169

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Maytenoid F

Description

Based on a literature review very few articles have been published on Maytenoid F.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 10312304232D          

 59 63  0  0  1  0            999 V2000
    3.7029    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.9470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1462    1.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6122    3.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343    3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049    4.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    1.9031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0366    2.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    3.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    3.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    4.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    3.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    3.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    1.1944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9032    0.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    0.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    2.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3512    1.8014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8382    2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    3.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    2.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    4.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604   -0.0588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3187   -0.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -0.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -0.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6534    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715   -0.8561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5153   -0.6598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9676   -1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106   -0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    0.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475    1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079    2.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    3.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4064    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785    3.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    3.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856    4.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    2.2511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7816    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373   -0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -1.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 15  7  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  2 20  1  0  0  0  0
 21  2  1  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 21 33  1  6  0  0  0
 21 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  0  0  0  0
 46  5  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 43 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 42 55  1  0  0  0  0
 41 56  2  0  0  0  0
 36 57  1  1  0  0  0
 36 58  1  0  0  0  0
 28 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END


  Mrv2104 10312304232D          

 59 63  0  0  1  0            999 V2000
    3.7029    0.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.9470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1462    1.0690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6122    3.8814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343    3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049    4.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    1.9031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0366    2.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    3.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    3.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    4.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9925    3.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8548    3.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    1.1944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9032    0.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306   -0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4681    0.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    2.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3512    1.8014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8382    2.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    3.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848    3.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    2.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    4.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0604   -0.0588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3187   -0.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186   -1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9773   -0.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601   -0.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6534    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715   -0.8561    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5153   -0.6598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9676   -1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8106   -0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4676    0.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3697    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8403    0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1475    1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6079    2.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    3.0662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4064    3.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785    3.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    3.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856    4.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    2.2511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7816    2.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1331    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7373   -0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -1.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 15  7  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  2 20  1  0  0  0  0
 21  2  1  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 21 33  1  6  0  0  0
 21 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  0  0  0  0
 46  5  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 43 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 42 55  1  0  0  0  0
 41 56  2  0  0  0  0
 36 57  1  1  0  0  0
 36 58  1  0  0  0  0
 28 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@@H](O)[C@@]34O[C@@]1(C)COC(=O)C1=C(CC[C@@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)C2=O)[C@]4(C)O)N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H47NO18/c1-10-18(2)32(47)55-27-30-37(9,50)39-28(46)25(26(45)29(53-20(4)42)38(39,17-51-19(3)41)31(27)54-21(5)43)36(8,58-39)16-52-33(48)23-12-11-15-40-24(23)13-14-35(7,34(49)56-30)57-22(6)44/h10-12,15,25,27-31,46,50H,13-14,16-17H2,1-9H3/b18-10+/t25-,27+,28-,29-,30+,31+,35-,36?,37+,38-,39+/m1/s1

> <INCHI_KEY>
NAZDJSZJUWLYKC-IJLPVNAFSA-N

> <FORMULA>
C39H47NO18

> <MOLECULAR_WEIGHT>
817.794

> <EXACT_MASS>
817.279313677

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
79.55749427366118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-15,20,22-tris(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
0.6065345646666631

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.562215534130754

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.645969901421493

> <JCHEM_PKA_STRONGEST_BASIC>
2.714850891638473

> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994

> <JCHEM_REFRACTIVITY>
189.338

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-15,20,22-tris(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-OCT-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-OCT-23         0                                  
HETATM    1  O   UNK     0       6.912   0.768   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.083   1.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.606   1.996   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.609   7.245   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.144   7.117   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.023   8.382   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.331   3.553   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.068   4.434   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.201   5.969   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.062   6.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.930   8.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.457   6.198   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.719   7.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.596   6.621   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.119   2.230   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.686   0.752   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.189   0.388   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.244  -1.090   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.874   1.502   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.371   0.917   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.795   3.945   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.389   3.363   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.298   4.606   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.676   6.015   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.145   6.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.236   4.937   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.523   7.589   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.846  -0.110   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.461  -0.784   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.353  -2.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.629  -3.182   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.968  -2.994   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.291  -0.008   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.205  -0.058   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.686   0.364   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.227  -1.598   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.428  -1.232   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.273  -2.519   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.980  -0.585   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.206   0.347   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.890   0.279   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.769   1.544   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.112   2.937   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.342   3.651   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.335   5.595   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.800   5.724   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.959   6.738   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.347   7.163   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.867   7.410   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.413   8.850   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.840   6.217   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      12.991   4.202   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      14.526   4.074   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.182   2.680   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.303   1.416   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      12.576  -1.100   0.000  0.00  0.00           O+0
HETATM   57  H   UNK     0       7.187  -3.138   0.000  0.00  0.00           H+0
HETATM   58  C   UNK     0       5.190  -0.861   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       4.551  -2.262   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20   21                                             
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5                                                            
CONECT    7    3    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    9                                                            
CONECT   15    7   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    2                                                            
CONECT   21    2   22   33   34                                             
CONECT   22   21   15   23   28                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29   58                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   21   37                                                       
CONECT   34   21   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   57   58                                             
CONECT   37   36   33   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   56                                                  
CONECT   42   41   43   55                                                  
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45    5   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   43   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   42                                                       
CONECT   56   41                                                            
CONECT   57   36                                                            
CONECT   58   36   28   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₄₇NO₁₈

Average Mass

817.7940 Da

Monoisotopic Mass

817.27931 Da

IUPAC Name

(1S,3R,15R,18S,19R,20R,21S,22S,24R,25R,26S)-15,20,22-tris(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@@H](O)[C@@]34O[C@@]1(C)COC(=O)C1=C(CC[C@@](C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(=O)C(\C)=C\C)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)C2=O)[C@]4(C)O)N=CC=C1

InChI Identifier

InChI=1S/C39H47NO18/c1-10-18(2)32(47)55-27-30-37(9,50)39-28(46)25(26(45)29(53-20(4)42)38(39,17-51-19(3)41)31(27)54-21(5)43)36(8,58-39)16-52-33(48)23-12-11-15-40-24(23)13-14-35(7,34(49)56-30)57-22(6)44/h10-12,15,25,27-31,46,50H,13-14,16-17H2,1-9H3/b18-10+/t25-,27+,28-,29-,30+,31+,35-,36?,37+,38-,39+/m1/s1

InChI Key

NAZDJSZJUWLYKC-IJLPVNAFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	kl14ji@163.com	Not Available	Not Available	2023-10-31	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	0.61	ChemAxon
pKa (Strongest Acidic)	12.65	ChemAxon
pKa (Strongest Basic)	2.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	263.75 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	189.34 m³·mol⁻¹	ChemAxon
Polarizability	79.56 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Maytenoid F (NP0332041)

MOL for NP0332041 (Maytenoid F)

3D MOL for NP0332041 (Maytenoid F)

3D SDF for NP0332041 (Maytenoid F)

3D-SDF for NP0332041 (Maytenoid F)

PDB for NP0332041 (Maytenoid F)

3D PDB for NP0332041 (Maytenoid F)

SMILES for NP0332041 (Maytenoid F)

INCHI for NP0332041 (Maytenoid F)

Structure for NP0332041 (Maytenoid F)

3D Structure for NP0332041 (Maytenoid F)