NP-MRD: Showing NP-Card for 16,17-Dihydro-17-hydroxyrifamycin S (NP0062143)

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Record Information

Version

2.0

Created at

2022-04-28 06:48:32 UTC

Updated at

2022-04-28 06:48:33 UTC

NP-MRD ID

NP0062143

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16,17-Dihydro-17-hydroxyrifamycin S

Description

16,17-Dihydro-17-hydroxyrifamycin S is found in Amycolatopsis mediterranei C 5/42.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208482D          

 51 54  0  0  1  0            999 V2000
    1.5854   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    0.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    1.1931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0938    0.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483    1.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    2.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738    3.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    3.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    4.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    4.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441    3.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    3.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    2.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    4.6654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173    4.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    5.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354    4.3996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8042    3.8444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2930    3.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418    2.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    1.4854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3947    0.6772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0100   -0.0564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4486   -0.6655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7488   -1.1084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9588   -1.3552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4181    4.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    5.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    2.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  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  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 24 25  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  1 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 32 43  1  1  0  0  0
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 30 45  1  1  0  0  0
 29 46  1  6  0  0  0
 28 47  1  6  0  0  0
 25 48  1  6  0  0  0
 24 49  1  6  0  0  0
  9 50  1  0  0  0  0
  4 51  1  1  0  0  0
M  END

     RDKit          3D

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 42 90  1  0
 43 91  1  6
 46 92  1  0
 46 93  1  0
 46 94  1  0
 48 95  1  1
 49 96  1  0
 49 97  1  0
 49 98  1  0
 22 65  1  0
M  END


  Mrv1652304282208482D          

 51 54  0  0  1  0            999 V2000
    1.5854   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    0.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    1.1931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0938    0.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483    1.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9080    2.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    2.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738    3.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    3.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6582    4.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    4.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441    3.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    3.8398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726    2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855    2.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    2.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4693    4.6654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3173    4.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    5.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354    4.3996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8042    3.8444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2930    3.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418    2.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    1.4854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3947    0.6772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0100   -0.0564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4486   -0.6655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7488   -1.1084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9588   -1.3552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1336   -1.3898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3279   -1.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0543   -1.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2434   -2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -2.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003   -2.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081   -1.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -3.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0954   -1.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9771   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6844   -0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691    0.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3981    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4181    4.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    5.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    2.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  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  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  1 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 32 43  1  1  0  0  0
 31 44  1  1  0  0  0
 30 45  1  1  0  0  0
 29 46  1  6  0  0  0
 28 47  1  6  0  0  0
 25 48  1  6  0  0  0
 24 49  1  6  0  0  0
  9 50  1  0  0  0  0
  4 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0062143

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C=CO[C@@]2(C)OC3=C(C)C(O)=C4C(=O)C(NC(=O)[C@H](C)[C@H](O)\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=CC(=O)C4=C3C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H47NO13/c1-15-10-11-23(40)16(2)36(47)38-22-14-24(41)26-27(32(22)45)31(44)20(6)34-28(26)35(46)37(8,51-34)49-13-12-25(48-9)17(3)33(50-21(7)39)19(5)30(43)18(4)29(15)42/h10-19,23,25,29-30,33,40,42-44H,1-9H3,(H,38,47)/b11-10-,13-12-/t15-,16+,17+,18+,19+,23+,25-,29-,30+,33+,37-/m0/s1

> <INCHI_KEY>
NPAOKHUSTYPBJH-CFVCDADPSA-N

> <FORMULA>
C37H47NO13

> <MOLECULAR_WEIGHT>
713.777

> <EXACT_MASS>
713.304740577

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.96805318313747

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21R,22R)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,25-hexaen-13-yl acetate

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.4630761186666654

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.400990037827345

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.833205378067338

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9853837625778077

> <JCHEM_POLAR_SURFACE_AREA>
215.21999999999997

> <JCHEM_REFRACTIVITY>
186.20270000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21R,22R)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,25-hexaen-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       2.959  -1.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.766  -0.564   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.695   0.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.591   2.227   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.042   1.712   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.077   2.836   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.642   2.731   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.359   1.368   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.428   4.055   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.701   5.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.551   6.733   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.084   6.590   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.962   8.152   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.396   8.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.509   6.994   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.979   7.168   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.122   5.547   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.258   4.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.720   3.802   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.449   4.804   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       6.476   8.709   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.059   8.790   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.297  10.311   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.586   8.213   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.834   7.176   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.747   5.799   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.211   4.322   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.276   2.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.937   1.264   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.219  -0.105   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.171  -1.242   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.864  -2.069   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.390  -2.530   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.849  -2.594   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.345  -2.267   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.835  -3.720   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.321  -4.004   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.717  -4.129   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.654  -4.047   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.100  -4.577   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.282  -3.589   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.364  -6.094   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.511  -3.467   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.157  -2.425   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.478  -0.992   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.382   0.733   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.810   2.635   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.980   8.205   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.361   9.544   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.968   4.016   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.338   3.456   0.000  0.00  0.00           C+0
CONECT    1    2   35                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   19   51                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   50                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   18                                                  
CONECT   18   17    6   19                                                  
CONECT   19   18    4   20                                                  
CONECT   20   19                                                            
CONECT   21   13   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   49                                                  
CONECT   25   24   26   48                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   47                                                  
CONECT   29   28   30   46                                                  
CONECT   30   29   31   45                                                  
CONECT   31   30   32   44                                                  
CONECT   32   31   33   43                                                  
CONECT   33   32   34   39                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34    1   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   34                                                            
CONECT   39   33   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   32                                                            
CONECT   44   31                                                            
CONECT   45   30                                                            
CONECT   46   29                                                            
CONECT   47   28                                                            
CONECT   48   25                                                            
CONECT   49   24                                                            
CONECT   50    9                                                            
CONECT   51    4                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₇NO₁₃

Average Mass

713.7770 Da

Monoisotopic Mass

713.30474 Da

IUPAC Name

(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21R,22R)-2,15,17,21-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.1^{4,7}.0^{5,28}]triaconta-1,3,5(28),9,19,25-hexaen-13-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C=CO[C@@]2(C)OC3=C(C)C(O)=C4C(=O)C(NC(=O)[C@H](C)[C@H](O)\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=CC(=O)C4=C3C2=O

InChI Identifier

InChI=1S/C37H47NO13/c1-15-10-11-23(40)16(2)36(47)38-22-14-24(41)26-27(32(22)45)31(44)20(6)34-28(26)35(46)37(8,51-34)49-13-12-25(48-9)17(3)33(50-21(7)39)19(5)30(43)18(4)29(15)42/h10-19,23,25,29-30,33,40,42-44H,1-9H3,(H,38,47)/b11-10-,13-12-/t15-,16+,17+,18+,19+,23+,25-,29-,30+,33+,37-/m0/s1

InChI Key

NPAOKHUSTYPBJH-CFVCDADPSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Amycolatopsis mediterranei C 5/42	Bacteria	KNApSAcK

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	2.41	ALOGPS
logP	2.46	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	6.83	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	215.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	186.2 m³·mol⁻¹	ChemAxon
Polarizability	71.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 16,17-Dihydro-17-hydroxyrifamycin S (NP0062143)

MOL for NP0062143 (16,17-Dihydro-17-hydroxyrifamycin S)

3D MOL for NP0062143 (16,17-Dihydro-17-hydroxyrifamycin S)

3D SDF for NP0062143 (16,17-Dihydro-17-hydroxyrifamycin S)

3D-SDF for NP0062143 (16,17-Dihydro-17-hydroxyrifamycin S)

PDB for NP0062143 (16,17-Dihydro-17-hydroxyrifamycin S)

3D PDB for NP0062143 (16,17-Dihydro-17-hydroxyrifamycin S)

SMILES for NP0062143 (16,17-Dihydro-17-hydroxyrifamycin S)

INCHI for NP0062143 (16,17-Dihydro-17-hydroxyrifamycin S)

Structure for NP0062143 (16,17-Dihydro-17-hydroxyrifamycin S)

3D Structure for NP0062143 (16,17-Dihydro-17-hydroxyrifamycin S)