Mrv1652306292222092D          

 51 55  0  0  1  0            999 V2000
   10.0819   -2.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2647   -2.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538   -3.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0539   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9452   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -0.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689   -1.6248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7433   -1.7701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0235   -2.5460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4917   -3.1767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3204   -3.0315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6007   -2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -3.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720   -3.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425   -1.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  6  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 26  1  6  0  0  0
 22 27  1  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
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 30 32  1  0  0  0  0
 26 32  1  0  0  0  0
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 29 35  1  6  0  0  0
 36 35  1  1  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  1  0  0  0
 42 43  1  0  0  0  0
 39 44  1  6  0  0  0
 38 45  1  1  0  0  0
 37 46  1  6  0  0  0
 22 47  1  6  0  0  0
 18 48  1  6  0  0  0
 17 49  1  1  0  0  0
 15 50  1  1  0  0  0
 12 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0139765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C38H56O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-13,20-24,27-30,32,39,41,44-46,48H,11,14-17H2,1-9H3/b13-12+/t20-,21-,22+,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1

> <INCHI_KEY>
PQOVWWZVVIGRPP-BBANTJNRSA-N

> <FORMULA>
C38H56O13

> <MOLECULAR_WEIGHT>
720.853

> <EXACT_MASS>
720.372091863

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
77.89858769840356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,6R)-6-hydroxy-6-[(1R,2R,4S,10S,11S,13R,14R,15R)-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-5-oxohept-3-en-2-yl acetate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.3622493536666644

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.824727817333624

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.136234427779632

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8838655986951256

> <JCHEM_POLAR_SURFACE_AREA>
217.34999999999997

> <JCHEM_REFRACTIVITY>
183.45660000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,6R)-6-hydroxy-6-[(1R,2R,4S,10S,11S,13R,14R,15R)-13-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxo-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methyl-5-oxohept-3-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0139765

> <GENERIC_NAME>
Cucurbitacin B 2-O-beta-D-glucoside

$$$$