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Showing NP-Card for A82548A (NP0022300)

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Record Information
Version2.0
Created at2021-01-06 07:30:34 UTC
Updated at2021-07-15 17:38:40 UTC
NP-MRD IDNP0022300
Secondary Accession NumbersNone
Natural Product Identification
Common NameA82548A
Provided ByNPAtlasNPAtlas Logo
Description A82548A is found in Streptomyces diastatochromogenes. A82548A was first documented in 1995 (PMID: 7592067).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022300 (A82548A)


  Mrv1652307042108063D          

143147  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0022300 (A82548A)

     RDKit          3D

143147  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0022300 (A82548A)


  Mrv1652307042108063D          

143147  0  0  0  0            999 V2000
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   -9.1042    1.0712    2.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0022300

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H81NO14/c1-10-32(49)22-33-17-14-19-47(61-33)25-37-28(4)35(62-47)24-36-31(21-27(3)45(55)59-36)16-13-11-12-15-26(2)41(52)43(60-39-23-34(50)40(48(8)9)30(6)57-39)42(53)29(5)44(54)46(7,56)20-18-38(51)58-37/h13,16,18,20,26-37,39-45,49-50,52-56H,10-12,14-15,17,19,21-25H2,1-9H3/b16-13-,20-18-/t26-,27-,28+,29+,30-,31+,32+,33+,34-,35-,36-,37-,39-,40+,41-,42+,43+,44-,45+,46+,47+/m0/s1

> <INCHI_KEY>
LFLPRACEAAMLQA-HLPSSQMHSA-N

> <FORMULA>
C47H81NO14

> <MOLECULAR_WEIGHT>
884.158

> <EXACT_MASS>
883.565706292

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
98.95680044796205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,3'S,5'R,6R,6'S,8'S,9'Z,14'S,15'S,16'R,17'R,18'R,19'S,20'R,21'Z,25'S,29'R)-16'-{[(2S,4S,5S,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-[(2R)-2-hydroxybutyl]-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0^{3,8}]nonacosane]-9',21'-dien-23'-one

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
4.402851251000002

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.128371788518695

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.138468870077698

> <JCHEM_PKA_STRONGEST_BASIC>
8.761142634958981

> <JCHEM_POLAR_SURFACE_AREA>
217.29999999999995

> <JCHEM_REFRACTIVITY>
232.70590000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,3'S,5'R,6R,6'S,8'S,9'Z,14'S,15'S,16'R,17'R,18'R,19'S,20'R,21'Z,25'S,29'R)-16'-{[(2S,4S,5S,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-[(2R)-2-hydroxybutyl]-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0^{3,8}]nonacosane]-9',21'-dien-23'-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022300 (A82548A)

     RDKit          3D

143147  0  0  0  0  0  0  0  0999 V2000
   -9.7191    3.0005    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4309    2.9398    1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0275    1.5539    1.9261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.1042    1.0712    2.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8779    0.5497    0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9148    0.6997   -0.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0866    1.8749   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2591    1.7194   -2.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2842    0.6178   -2.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914    0.5256   -0.8063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7773    1.7457   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    1.6216    0.6142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2134    2.7032    0.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938    3.9136    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    4.9474    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297    4.2109   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163    3.7766   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0067    3.9538    0.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2732    4.6160   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    4.9730    1.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    2.8579    1.2164 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5798    2.7124    2.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    1.5357    0.5951 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5617    0.5034    1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    1.4861    0.1181 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0558    2.3657    0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697    0.1211    0.2680 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2196    0.3223   -0.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108    0.1893    0.9161 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1258   -0.8750    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361   -0.3209    0.5095 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9932   -0.0499    1.7803 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    0.8459   -0.4232 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7950    1.6297   -0.3000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9860    2.2471    0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9167    0.9307   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3531    1.6585   -0.2676 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6009    3.1248   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8126    1.4168    0.9914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -0.8855   -0.6809 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9126   -0.6478   -1.9504 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6678   -2.2975   -0.3334 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6292   -2.6202    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -3.2921   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027   -4.0882   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -3.4535   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -3.4023   -1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -3.8058   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -4.1711   -0.6481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1364   -5.3367   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120   -5.8501   -0.2046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1892   -6.6117   -0.9894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -4.6803    0.5242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1109   -4.9381    0.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -3.5430   -0.2288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -3.0834   -0.3618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8720   -2.1475    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -0.7548    0.4961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9240   -0.6519   -0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684    0.3065    0.5316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5165    0.2519   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5926    0.5615    0.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1660    1.9874    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5677    3.4344   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4573    3.6584    1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7188    3.4354    2.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397    3.6128    1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1684    1.6090    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2580    1.7818    3.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8843    0.3229    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6488   -0.4541    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0556   -0.2143   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195    2.8505   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1683    1.9072   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9380    1.4236   -3.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8041    2.6782   -2.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968   -0.3553   -2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138    0.6816   -2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4498    2.6211   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1209    1.7117   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247    1.4310    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242    4.7969   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4481    3.2648   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487    4.0731   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    4.8662    0.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8765    5.5935   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    5.7457    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.1956    1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918    3.5329    2.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    1.3233   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    0.6311    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098   -0.5065    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    0.8062    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    1.7527   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146    2.8690    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373   -0.1185    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706   -0.0494    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454   -1.2258   -0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353   -1.7762    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1734   -1.1537    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3492   -0.3815    2.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6026    0.4361   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7664    1.6804    1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0905    2.2786    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3734    3.2968    0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1702    0.0064   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6898    0.6960   -1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897    1.6299   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5959    1.3259   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    3.5171   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6589    3.2313   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554    3.7784    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423   -0.7233   -0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -1.2008   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7488   -2.4329   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776   -2.0376    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271   -3.6791    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   -2.5593    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -2.7242   -1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -4.0008   -1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -5.0610   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -4.3780    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -3.9013    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7283   -2.3800    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909   -2.9788   -2.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7462   -3.8688   -2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8251   -4.5972    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -6.1084   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639   -4.8836   -2.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -6.5940    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434   -7.0142   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796   -5.9048   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5732   -7.4654   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626   -4.6042    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2899   -5.9052    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -2.4294   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910   -2.1902    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907   -2.5178    1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1833   -0.4395    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    0.1586    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1553   -0.2255   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267   -0.3964   -0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866    1.2293   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  1
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
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M  END
Download

PDB for NP0022300 (A82548A)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.719   3.001   0.780  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.431   2.940   1.560  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.027   1.554   1.926  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.104   1.071   2.748  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.878   0.550   0.864  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.915   0.700  -0.225  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.087   1.875  -1.109  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.259   1.719  -2.393  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.284   0.618  -2.192  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.691   0.526  -0.806  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.777   1.746  -0.677  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.019   1.622   0.614  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.213   2.703   0.950  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.994   3.914   0.365  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.625   4.947   0.858  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.130   4.211  -0.764  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.116   3.777  -0.752  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.007   3.954   0.364  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.273   4.616  -0.232  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.574   4.973   1.264  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.444   2.858   1.216  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.580   2.712   2.333  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.790   1.536   0.595  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.562   0.503   1.712  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.224   1.486   0.118  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.056   2.366   0.828  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.870   0.121   0.268  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.220   0.322  -0.111  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.111   0.189   0.916  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.126  -0.875   0.506  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.536  -0.321   0.509  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.993  -0.050   1.780  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.591   0.846  -0.423  0.00  0.00           C+0
HETATM   34  N   UNK     0       9.795   1.630  -0.300  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.986   2.247   0.968  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.917   0.931  -0.832  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.353   1.659  -0.268  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.601   3.125  -0.535  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.813   1.417   0.991  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.321  -0.886  -0.681  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.913  -0.648  -1.950  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.668  -2.297  -0.333  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.629  -2.620   1.136  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.887  -3.292  -1.156  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.903  -4.088  -0.382  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.524  -3.454  -0.274  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.179  -3.402  -1.547  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.392  -3.806  -1.749  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.285  -4.171  -0.648  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.136  -5.337  -1.203  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.112  -5.850  -0.205  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.189  -6.612  -0.989  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.726  -4.680   0.524  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.111  -4.938   0.604  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.589  -3.543  -0.229  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.282  -3.083  -0.362  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.872  -2.147   0.758  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.382  -0.755   0.496  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.924  -0.652  -0.804  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.268   0.307   0.532  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.517   0.252  -0.811  0.00  0.00           C+0
HETATM   62  O   UNK     0      -5.593   0.562   0.222  0.00  0.00           O+0
HETATM   63  H   UNK     0     -10.166   1.987   0.742  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.568   3.434  -0.232  0.00  0.00           H+0
HETATM   65  H   UNK     0     -10.457   3.658   1.275  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.719   3.435   2.572  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.640   3.613   1.213  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.168   1.609   2.629  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.258   1.782   3.447  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.884   0.323   0.398  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.649  -0.454   1.373  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.056  -0.214  -0.901  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.819   2.850  -0.721  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.168   1.907  -1.411  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.938   1.424  -3.219  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.804   2.678  -2.701  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.797  -0.355  -2.439  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.414   0.682  -2.905  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.450   2.621  -0.673  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.121   1.712  -1.570  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.825   1.431   1.393  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.524   4.797  -1.635  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.448   3.265  -1.685  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.649   4.073  -1.090  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.958   4.866   0.567  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.877   5.593  -0.642  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.209   5.746   0.762  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.409   3.196   1.716  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.692   3.533   2.867  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.072   1.323  -0.205  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.301   0.631   2.518  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.410  -0.506   1.355  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.577   0.806   2.177  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.201   1.753  -0.978  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.615   2.869   0.168  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.837  -0.119   1.326  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.671  -0.049   1.891  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.945  -1.226  -0.533  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.035  -1.776   1.145  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.173  -1.154   0.088  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.349  -0.382   2.441  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.603   0.436  -1.474  0.00  0.00           H+0
HETATM  103  H   UNK     0      10.766   1.680   1.530  0.00  0.00           H+0
HETATM  104  H   UNK     0       9.091   2.279   1.616  0.00  0.00           H+0
HETATM  105  H   UNK     0      10.373   3.297   0.914  0.00  0.00           H+0
HETATM  106  H   UNK     0      11.170   0.006  -0.271  0.00  0.00           H+0
HETATM  107  H   UNK     0      10.690   0.696  -1.898  0.00  0.00           H+0
HETATM  108  H   UNK     0      11.790   1.630  -0.871  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.596   1.326  -1.009  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.993   3.517  -1.382  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.659   3.231  -0.860  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.355   3.778   0.328  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.242  -0.723  -0.867  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.752  -1.201  -2.047  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.749  -2.433  -0.641  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.378  -2.038   1.706  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.027  -3.679   1.211  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.610  -2.559   1.568  0.00  0.00           H+0
HETATM  119  H   UNK     0       2.358  -2.724  -1.937  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.557  -4.001  -1.699  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.732  -5.061  -0.932  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.212  -4.378   0.621  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.022  -3.901   0.574  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.728  -2.380   0.024  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.391  -2.979  -2.397  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.746  -3.869  -2.793  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.825  -4.597   0.244  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.459  -6.108  -1.630  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.664  -4.884  -2.085  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.656  -6.594   0.475  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.743  -7.014  -1.939  0.00  0.00           H+0
HETATM  132  H   UNK     0      -5.980  -5.905  -1.332  0.00  0.00           H+0
HETATM  133  H   UNK     0      -5.573  -7.465  -0.425  0.00  0.00           H+0
HETATM  134  H   UNK     0      -4.363  -4.604   1.556  0.00  0.00           H+0
HETATM  135  H   UNK     0      -6.290  -5.905   0.728  0.00  0.00           H+0
HETATM  136  H   UNK     0      -3.301  -2.429  -1.286  0.00  0.00           H+0
HETATM  137  H   UNK     0      -1.791  -2.190   0.988  0.00  0.00           H+0
HETATM  138  H   UNK     0      -3.391  -2.518   1.674  0.00  0.00           H+0
HETATM  139  H   UNK     0      -4.183  -0.440   1.187  0.00  0.00           H+0
HETATM  140  H   UNK     0      -1.583   0.159   1.368  0.00  0.00           H+0
HETATM  141  H   UNK     0      -2.155  -0.226  -1.585  0.00  0.00           H+0
HETATM  142  H   UNK     0      -0.627  -0.396  -0.686  0.00  0.00           H+0
HETATM  143  H   UNK     0      -1.187   1.229  -1.154  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3   66   67                                             
CONECT    3    2    4    5   68                                             
CONECT    4    3   69                                                       
CONECT    5    3    6   70   71                                             
CONECT    6    5    7   62   72                                             
CONECT    7    6    8   73   74                                             
CONECT    8    7    9   75   76                                             
CONECT    9    8   10   77   78                                             
CONECT   10    9   11   62   59                                             
CONECT   11   10   12   79   80                                             
CONECT   12   11   13   60   81                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   82                                                  
CONECT   17   16   18   83                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18   84   85   86                                             
CONECT   20   18   87                                                       
CONECT   21   18   22   23   88                                             
CONECT   22   21   89                                                       
CONECT   23   21   24   25   90                                             
CONECT   24   23   91   92   93                                             
CONECT   25   23   26   27   94                                             
CONECT   26   25   95                                                       
CONECT   27   25   28   40   96                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   39   97                                             
CONECT   30   29   31   98   99                                             
CONECT   31   30   32   33  100                                             
CONECT   32   31  101                                                       
CONECT   33   31   34   37  102                                             
CONECT   34   33   35   36                                                  
CONECT   35   34  103  104  105                                             
CONECT   36   34  106  107  108                                             
CONECT   37   33   38   39  109                                             
CONECT   38   37  110  111  112                                             
CONECT   39   37   29                                                       
CONECT   40   27   41   42  113                                             
CONECT   41   40  114                                                       
CONECT   42   40   43   44  115                                             
CONECT   43   42  116  117  118                                             
CONECT   44   42   45  119  120                                             
CONECT   45   44   46  121  122                                             
CONECT   46   45   47  123  124                                             
CONECT   47   46   48  125                                                  
CONECT   48   47   49  126                                                  
CONECT   49   48   50   56  127                                             
CONECT   50   49   51  128  129                                             
CONECT   51   50   52   53  130                                             
CONECT   52   51  131  132  133                                             
CONECT   53   51   54   55  134                                             
CONECT   54   53  135                                                       
CONECT   55   53   56                                                       
CONECT   56   55   57   49  136                                             
CONECT   57   56   58  137  138                                             
CONECT   58   57   59   60  139                                             
CONECT   59   58   10                                                       
CONECT   60   58   61   12  140                                             
CONECT   61   60  141  142  143                                             
CONECT   62   10    6                                                       
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    5                                                            
CONECT   72    6                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75    8                                                            
CONECT   76    8                                                            
CONECT   77    9                                                            
CONECT   78    9                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   19                                                            
CONECT   85   19                                                            
CONECT   86   19                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   23                                                            
CONECT   91   24                                                            
CONECT   92   24                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   26                                                            
CONECT   96   27                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   30                                                            
CONECT  100   31                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   35                                                            
CONECT  104   35                                                            
CONECT  105   35                                                            
CONECT  106   36                                                            
CONECT  107   36                                                            
CONECT  108   36                                                            
CONECT  109   37                                                            
CONECT  110   38                                                            
CONECT  111   38                                                            
CONECT  112   38                                                            
CONECT  113   40                                                            
CONECT  114   41                                                            
CONECT  115   42                                                            
CONECT  116   43                                                            
CONECT  117   43                                                            
CONECT  118   43                                                            
CONECT  119   44                                                            
CONECT  120   44                                                            
CONECT  121   45                                                            
CONECT  122   45                                                            
CONECT  123   46                                                            
CONECT  124   46                                                            
CONECT  125   47                                                            
CONECT  126   48                                                            
CONECT  127   49                                                            
CONECT  128   50                                                            
CONECT  129   50                                                            
CONECT  130   51                                                            
CONECT  131   52                                                            
CONECT  132   52                                                            
CONECT  133   52                                                            
CONECT  134   53                                                            
CONECT  135   54                                                            
CONECT  136   56                                                            
CONECT  137   57                                                            
CONECT  138   57                                                            
CONECT  139   58                                                            
CONECT  140   60                                                            
CONECT  141   61                                                            
CONECT  142   61                                                            
CONECT  143   61                                                            
MASTER        0    0    0    0    0    0    0    0  143    0  294    0
END
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3D PDB for NP0022300 (A82548A)

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SMILES for NP0022300 (A82548A)
[H]O[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[C@]1([H])O[C@@]2(O[C@@]3([H])C([H])([H])[C@]4([H])O[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]4([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C4([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@](O[H])(\C([H])=C([H])/C(=O)O[C@@]([H])(C2([H])[H])[C@]3([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H]
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INCHI for NP0022300 (A82548A)
InChI=1S/C47H81NO14/c1-10-32(49)22-33-17-14-19-47(61-33)25-37-28(4)35(62-47)24-36-31(21-27(3)45(55)59-36)16-13-11-12-15-26(2)41(52)43(60-39-23-34(50)40(48(8)9)30(6)57-39)42(53)29(5)44(54)46(7,56)20-18-38(51)58-37/h13,16,18,20,26-37,39-45,49-50,52-56H,10-12,14-15,17,19,21-25H2,1-9H3/b16-13-,20-18-/t26-,27-,28+,29+,30-,31+,32+,33+,34-,35-,36-,37-,39-,40+,41-,42+,43+,44-,45+,46+,47+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC47H81NO14
Average Mass884.1580 Da
Monoisotopic Mass883.56571 Da
IUPAC Name(1'S,2R,3'S,5'R,6R,6'S,8'S,9'Z,14'S,15'S,16'R,17'R,18'R,19'S,20'R,21'Z,25'S,29'R)-16'-{[(2S,4S,5S,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-[(2R)-2-hydroxybutyl]-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0^{3,8}]nonacosane]-9',21'-dien-23'-one
Traditional Name(1'S,2R,3'S,5'R,6R,6'S,8'S,9'Z,14'S,15'S,16'R,17'R,18'R,19'S,20'R,21'Z,25'S,29'R)-16'-{[(2S,4S,5S,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-5',15',17',19',20'-pentahydroxy-6-[(2R)-2-hydroxybutyl]-6',14',18',20',29'-pentamethyl-4',24',28'-trioxaspiro[oxane-2,27'-tricyclo[23.3.1.0^{3,8}]nonacosane]-9',21'-dien-23'-one
CAS Registry NumberNot Available
SMILES
CC[C@@H](O)C[C@H]1CCC[C@@]2(C[C@@H]3OC(=O)\C=C/[C@@](C)(O)[C@@H](O)[C@H](C)[C@@H](O)[C@H](O[C@H]4C[C@H](O)[C@@H]([C@H](C)O4)N(C)C)[C@@H](O)[C@@H](C)CCC\C=C/[C@@H]4C[C@H](C)C(O)O[C@H]4C[C@H](O2)[C@H]3C)O1
InChI Identifier
InChI=1S/C47H81NO14/c1-10-32(49)22-33-17-14-19-47(61-33)25-37-28(4)35(62-47)24-36-31(21-27(3)45(55)59-36)16-13-11-12-15-26(2)41(52)43(60-39-23-34(50)40(48(8)9)30(6)57-39)42(53)29(5)44(54)46(7,56)20-18-38(51)58-37/h13,16,18,20,26-37,39-45,49-50,52-56H,10-12,14-15,17,19,21-25H2,1-9H3/b16-13-,20-18-/t26-,27-,28+,29+,30-,31+,32+,33+,34-,35-,36-,37-,39-,40+,41-,42+,43+,44-,45?,46+,47+/m0/s1
InChI KeyLFLPRACEAAMLQA-HLPSSQMHSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces diastatochromogenesNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.72ALOGPS
logP4.4ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)12.14ChemAxon
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area217.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity232.71 m³·mol⁻¹ChemAxon
Polarizability98.96 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Kirst HA, Larsen SH, Paschal JW, Occolowitz JL, Creemer LC, Steiner JL, Lobkovsky E, Clardy J: Structure of the new spiroketal-macrolide A82548A. J Antibiot (Tokyo). 1995 Sep;48(9):990-6. doi: 10.7164/antibiotics.48.990. [PubMed:7592067  ]