NP-MRD: Showing NP-Card for acetylapoaranotin (NP0037795)

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Record Information

Version

2.0

Created at

2021-06-20 20:38:13 UTC

Updated at

2021-06-30 00:10:12 UTC

NP-MRD ID

NP0037795

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acetylapoaranotin

Provided By

JEOL Database JEOL Logo

Description

acetylapoaranotin is found in Aspergillus sp. acetylapoaranotin was first documented in 2008 (Lin, Z., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122383D          

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     RDKit          3D

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  Mrv1652306202122383D          

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    1.1482    4.2703   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852    2.8441   -0.8764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4819    2.7691   -1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7793    2.6697   -2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    2.9834    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    1.6940   -1.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3668    0.4057   -0.6421 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -0.3599   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    0.0274   -1.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -1.0601    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -0.6074    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703    0.4092    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488   -2.6254   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   -2.7870   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -5.3796   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -7.2425    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -6.7500    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -4.0882    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -4.2992    2.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677   -4.1304    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -5.7460    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -3.9275   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -1.3146    3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.1522    4.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -0.1608    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.9469    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.0578   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    3.0574   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    5.8345   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    5.0015   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    2.6892    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    2.5683   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    1.7704   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    3.5557   -2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    1.5066   -2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  3  1  0  0  0  0
 22 23  2  0  0  0  0
 11 13  2  0  0  0  0
 27 26  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  1  0  0  0  0
 26 25  2  0  0  0  0
 24 25  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  1  1  0  0  0
  4  5  1  0  0  0  0
  3  2  1  1  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 33 18  1  0  0  0  0
 34 35  2  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  1  0  0  0  0
 19 20  1  0  0  0  0
 18 16  1  0  0  0  0
 27 28  1  0  0  0  0
 18 21  1  0  0  0  0
 28 29  1  0  0  0  0
 21 22  1  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 29 31  2  0  0  0  0
 33 34  1  0  0  0  0
 34  3  1  0  0  0  0
 14  5  1  0  0  0  0
 22 32  1  0  0  0  0
  5  6  2  0  0  0  0
 15 16  1  0  0  0  0
  6  7  1  0  0  0  0
 32 27  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 44  1  1  0  0  0
 12 45  1  0  0  0  0
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  4 39  1  0  0  0  0
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 32 61  1  6  0  0  0
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  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
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 30 58  1  0  0  0  0
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 14 48  1  6  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037795

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])N3C(=O)[C@]4(SC([H])([H])[H])N(C(=O)[C@@]3(SC([H])([H])[H])C([H])([H])C2=C1[H])[C@]1([H])C(=C([H])OC([H])=C([H])[C@@]1([H])OC(=O)C([H])([H])[H])C4([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O7S2/c1-13(27)32-17-7-5-6-15-10-23(34-3)21(29)26-20-16(12-31-9-8-18(20)33-14(2)28)11-24(26,35-4)22(30)25(23)19(15)17/h5-9,12,17-20H,10-11H2,1-4H3/t17-,18-,19-,20-,23+,24+/m1/s1

> <INCHI_KEY>
POUFHOLLURKZJJ-LQCNHDFWSA-N

> <FORMULA>
C24H26N2O7S2

> <MOLECULAR_WEIGHT>
518.6

> <EXACT_MASS>
518.118143533

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
51.439668076955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5R,11S,14R,15R)-5-(acetyloxy)-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-15-yl acetate

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.5364093076666667

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.009328484814547

> <JCHEM_POLAR_SURFACE_AREA>
102.45000000000002

> <JCHEM_REFRACTIVITY>
131.8607

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5R,11S,14R,15R)-5-(acetyloxy)-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-15-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 65  0  0  0  0  0  0  0  0999 V2000
   -2.1510   -0.6218    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.5900    1.4677 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -1.7249   -0.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1313   -4.0408   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -5.2108   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -6.2497    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -5.9727    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -4.5995    1.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3848   -4.8314    1.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -4.4625    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673   -4.6782    1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -4.0387    3.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -3.7461   -0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5038   -2.2956    0.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -1.5321    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -2.0359    0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    0.0045    0.3124 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9956    0.6529    1.9837 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -0.2607    3.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    0.6925   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    1.8966   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    2.9805   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    4.1080   -1.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    4.7661   -1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    4.2703   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852    2.8441   -0.8764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4819    2.7691   -1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    2.8154   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    2.6697   -2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    2.9834    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    1.6940   -1.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3668    0.4057   -0.6421 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -0.3599   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    0.0274   -1.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8393   -0.6074    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2488   -2.6254   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   -2.7870   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -5.3796   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -7.2425    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -6.7500    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -4.0882    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -4.2992    2.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677   -4.1304    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -5.7460    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -3.9275   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -1.3146    3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.1522    4.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -0.1608    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.9469    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.0578   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    3.0574   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    5.8345   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    5.0015   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    2.6892    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    2.5683   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    1.7704   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    3.5557   -2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    1.5066   -2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  3  1  0
 22 23  2  0
 11 13  2  0
 27 26  1  0
 23 24  1  0
 11 12  1  0
 26 25  2  0
 24 25  1  0
  3  4  1  0
 18 19  1  1
  4  5  1  0
  3  2  1  1
 14 15  1  0
 16 17  2  0
 33 18  1  0
 34 35  2  0
 10 11  1  0
  2  1  1  0
  9 10  1  0
 19 20  1  0
 18 16  1  0
 27 28  1  0
 18 21  1  0
 28 29  1  0
 21 22  1  0
 29 30  1  0
 32 33  1  0
 29 31  2  0
 33 34  1  0
 34  3  1  0
 14  5  1  0
 22 32  1  0
  5  6  2  0
 15 16  1  0
  6  7  1  0
 32 27  1  0
  7  8  2  0
  8  9  1  0
  9 14  1  0
  9 44  1  1
 12 45  1  0
 12 46  1  0
 12 47  1  0
  4 39  1  0
  4 40  1  0
 21 52  1  0
 21 53  1  0
 32 61  1  6
 27 57  1  1
 23 54  1  0
 26 56  1  0
 25 55  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
 14 48  1  6
  6 41  1  0
  7 42  1  0
  8 43  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.151  -0.622   1.013  0.00  0.00           C+0
HETATM    2  S   UNK     0      -0.691  -1.590   1.468  0.00  0.00           S+0
HETATM    3  C   UNK     0       0.166  -1.725  -0.161  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.515  -2.776  -1.062  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.131  -4.041  -0.583  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.477  -5.211  -0.347  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.218  -6.250   0.375  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.319  -5.973   1.092  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.963  -4.599   1.112  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.385  -4.831   1.048  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.108  -4.463   2.138  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.567  -4.678   1.873  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.660  -4.039   3.194  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.546  -3.746  -0.129  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.504  -2.296   0.054  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.623  -1.532   0.309  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.720  -2.036   0.554  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.408   0.005   0.312  0.00  0.00           C+0
HETATM   19  S   UNK     0       1.996   0.653   1.984  0.00  0.00           S+0
HETATM   20  C   UNK     0       3.177  -0.261   3.011  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.659   0.693  -0.247  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.108   1.897  -0.960  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.845   2.981  -1.225  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.432   4.108  -1.877  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.309   4.766  -1.462  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.148   4.270  -1.017  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.685   2.844  -0.876  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.482   2.769  -1.735  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.699   2.815  -1.136  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.779   2.670  -2.164  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.906   2.983   0.057  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.652   1.694  -1.307  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.367   0.406  -0.642  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.243  -0.360  -0.897  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.669   0.027  -1.628  0.00  0.00           O+0
HETATM   36  H   UNK     0      -2.674  -1.060   0.161  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.839  -0.607   1.863  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.870   0.409   0.794  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.249  -2.625  -2.116  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.606  -2.787  -0.990  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.518  -5.380  -0.609  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.224  -7.242   0.391  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.780  -6.750   1.694  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.667  -4.088   2.035  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.149  -4.299   2.718  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.868  -4.130   0.976  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.768  -5.746   1.757  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.244  -3.928  -0.958  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.897  -1.315   3.073  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.151   0.152   4.024  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.196  -0.161   2.631  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.405   0.947   0.513  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.153   0.058  -0.996  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.900   3.057  -0.991  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.470   5.835  -1.563  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.394   5.002  -0.726  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.408   2.689   0.173  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.745   2.568  -1.661  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.610   1.770  -2.761  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.802   3.556  -2.803  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.549   1.507  -2.384  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3   15    4    2   34                                             
CONECT    4    3    5   39   40                                             
CONECT    5    4   14    6                                                  
CONECT    6    5    7   41                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9   43                                                  
CONECT    9   10    8   14   44                                             
CONECT   10   11    9                                                       
CONECT   11   13   12   10                                                  
CONECT   12   11   45   46   47                                             
CONECT   13   11                                                            
CONECT   14   15    5    9   48                                             
CONECT   15    3   14   16                                                  
CONECT   16   17   18   15                                                  
CONECT   17   16                                                            
CONECT   18   19   33   16   21                                             
CONECT   19   18   20                                                       
CONECT   20   19   49   50   51                                             
CONECT   21   18   22   52   53                                             
CONECT   22   23   21   32                                                  
CONECT   23   22   24   54                                                  
CONECT   24   23   25                                                       
CONECT   25   26   24   55                                                  
CONECT   26   27   25   56                                                  
CONECT   27   26   28   32   57                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29   58   59   60                                             
CONECT   31   29                                                            
CONECT   32   33   22   27   61                                             
CONECT   33   18   32   34                                                  
CONECT   34   35   33    3                                                  
CONECT   35   34                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   14                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   23                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
CONECT   61   32                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  130    0
END

RDKit          3D

61 65  0  0  0  0  0  0  0  0999 V2000
   -2.1510   -0.6218    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.5900    1.4677 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -1.7249   -0.1610 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5145   -2.7756   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -4.0408   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774   -5.2108   -0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -6.2497    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -5.9727    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629   -4.5995    1.1116 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3848   -4.8314    1.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -4.4625    2.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673   -4.6782    1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -4.0387    3.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461   -3.7461   -0.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5038   -2.2956    0.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -1.5321    0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -2.0359    0.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    0.0045    0.3124 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9956    0.6529    1.9837 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -0.2607    3.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593    0.6925   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    1.8966   -0.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    2.9805   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    4.1080   -1.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    4.7661   -1.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    4.2703   -1.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852    2.8441   -0.8764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4819    2.7691   -1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    2.8154   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    2.6697   -2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    2.9834    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    1.6940   -1.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3668    0.4057   -0.6421 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -0.3599   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    0.0274   -1.6279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6739   -1.0601    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -0.6074    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703    0.4092    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488   -2.6254   -2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   -2.7870   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -5.3796   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235   -7.2425    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800   -6.7500    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -4.0882    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491   -4.2992    2.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8677   -4.1304    0.9761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -5.7460    1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -3.9275   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -1.3146    3.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1505    0.1522    4.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -0.1608    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049    0.9469    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    0.0578   -0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    3.0574   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4701    5.8345   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    5.0015   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081    2.6892    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    2.5683   -1.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    1.7704   -2.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8021    3.5557   -2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    1.5066   -2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  3  1  0
 22 23  2  0
 11 13  2  0
 27 26  1  0
 23 24  1  0
 11 12  1  0
 26 25  2  0
 24 25  1  0
  3  4  1  0
 18 19  1  1
  4  5  1  0
  3  2  1  1
 14 15  1  0
 16 17  2  0
 33 18  1  0
 34 35  2  0
 10 11  1  0
  2  1  1  0
  9 10  1  0
 19 20  1  0
 18 16  1  0
 27 28  1  0
 18 21  1  0
 28 29  1  0
 21 22  1  0
 29 30  1  0
 32 33  1  0
 29 31  2  0
 33 34  1  0
 34  3  1  0
 14  5  1  0
 22 32  1  0
  5  6  2  0
 15 16  1  0
  6  7  1  0
 32 27  1  0
  7  8  2  0
  8  9  1  0
  9 14  1  0
  9 44  1  1
 12 45  1  0
 12 46  1  0
 12 47  1  0
  4 39  1  0
  4 40  1  0
 21 52  1  0
 21 53  1  0
 32 61  1  6
 27 57  1  1
 23 54  1  0
 26 56  1  0
 25 55  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
 14 48  1  6
  6 41  1  0
  7 42  1  0
  8 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆N₂O₇S₂

Average Mass

518.6000 Da

Monoisotopic Mass

518.11814 Da

IUPAC Name

(1S,4R,5R,11S,14R,15R)-5-(acetyloxy)-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-15-yl acetate

Traditional Name

(1S,4R,5R,11S,14R,15R)-5-(acetyloxy)-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-15-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])N3C(=O)[C@]4(SC([H])([H])[H])N(C(=O)[C@@]3(SC([H])([H])[H])C([H])([H])C2=C1[H])[C@]1([H])C(=C([H])OC([H])=C([H])[C@@]1([H])OC(=O)C([H])([H])[H])C4([H])[H]

InChI Identifier

InChI=1S/C24H26N2O7S2/c1-13(27)32-17-7-5-6-15-10-23(34-3)21(29)26-20-16(12-31-9-8-18(20)33-14(2)28)11-24(26,35-4)22(30)25(23)19(15)17/h5-9,12,17-20H,10-11H2,1-4H3/t17-,18-,19-,20-,23+,24+/m1/s1

InChI Key

POUFHOLLURKZJJ-LQCNHDFWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus sp.	JEOL database	Lin, Z., et al, Magn. Reson. Chem. 46, 1212 (2008)

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	1.64	ALOGPS
logP	1.54	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	102.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.86 m³·mol⁻¹	ChemAxon
Polarizability	51.44 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Lin, Z., et al. (2008). Lin, Z., et al, Magn. Reson. Chem. 46, 1212 (2008). Mag. Reson. Chem..

Showing NP-Card for acetylapoaranotin (NP0037795)

MOL for NP0037795 (acetylapoaranotin)

3D MOL for NP0037795 (acetylapoaranotin)

3D SDF for NP0037795 (acetylapoaranotin)

3D-SDF for NP0037795 (acetylapoaranotin)

PDB for NP0037795 (acetylapoaranotin)

3D PDB for NP0037795 (acetylapoaranotin)

SMILES for NP0037795 (acetylapoaranotin)

INCHI for NP0037795 (acetylapoaranotin)

Structure for NP0037795 (acetylapoaranotin)

3D Structure for NP0037795 (acetylapoaranotin)