Mrv1652309102202302D          

 43 47  0  0  1  0            999 V2000
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   -8.3611    2.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1681    2.0691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4230    1.2845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8710    0.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0640    0.8429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8091    1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0021    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7472    2.5837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2992    3.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3882    2.1421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1332    2.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5812    2.3136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1687    3.0281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5042    3.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    2.8566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7486    3.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2755    2.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5610    1.6236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5610    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    1.6236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2969    0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291    1.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4161    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841    0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0911    0.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6431    1.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4501    1.1859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8980    0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7050    0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5120    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2300    1.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7820    1.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5271    2.5107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0791    3.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7201    2.6822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4652    3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
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 19 20  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
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 27 28  1  0  0  0  0
 19 29  1  0  0  0  0
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 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
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  6 37  1  0  0  0  0
  4 38  1  0  0  0  0
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 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
  3 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0292809

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H]([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)[C@H]5[C@]4(O)C[C@@H](O)C3=C2)OC[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H56O10/c1-17(15-34)7-6-8-18(2)24-26(38)27(39)29-32(24,4)12-10-23-31(3)11-9-19(13-20(31)21(35)14-33(23,29)40)43-30-28(41-5)25(37)22(36)16-42-30/h13,17-19,21-30,34-40H,6-12,14-16H2,1-5H3/t17-,18+,19-,21+,22+,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33-/m0/s1

> <INCHI_KEY>
NHMQTYHFQPGJFK-KGFVJONFSA-N

> <FORMULA>
C33H56O10

> <MOLECULAR_WEIGHT>
612.801

> <EXACT_MASS>
612.387348003

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.8884788784286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,10S,11S,12R,13R,14R,15R)-5-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-14-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-8,10,12,13-tetrol

> <JCHEM_LOGP>
0.6076808889999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.458510824500394

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.733854907691747

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7394378045775385

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
159.37140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8R,10S,11S,12R,13R,14R,15R)-5-{[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-14-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-8,10,12,13-tetrol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0292809

> <GENERIC_NAME>
(1r,2r,3r,3as,3bs,5r,7s,9ar,9br,11ar)-7-{[(2s,3r,4s,5r)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-1-[(2r,6s)-7-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthrene-2,3,3b,5-tetrol

$$$$