Mrv1652302242222082D          

 46 49  0  0  1  0            999 V2000
    2.9252    1.9731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    1.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1354    2.3564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9006    3.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206    2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402    2.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813    3.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980    4.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730    1.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    1.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277    2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    3.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.0952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1652    0.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    0.2851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9870    0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902   -0.2550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2342   -1.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547   -1.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2988   -2.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -2.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3633   -3.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5838   -3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4279   -4.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311   -0.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    0.0151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4398   -0.7645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697   -2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9798   -2.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5199   -1.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8702   -1.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6803   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810   -1.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    0.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9493    0.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.4488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7020    1.3653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1204    1.9505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970    2.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  1  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
 35 36  1  0  0  0  0
 29 37  2  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  1  0  0  0
 38 43  1  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0044599

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@]3([H])C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@H](C)[C@@H](OC(=O)CCCCC)[C@@]1(OC(=O)CCCCCCC)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O9/c1-7-9-11-12-14-16-25(37)43-34-28(31(34,5)6)26-27(38)22(19-35)18-32(40)23(17-20(3)29(32)39)33(26,41)21(4)30(34)42-24(36)15-13-10-8-2/h17-18,21,23,26,28,30,35,40-41H,7-16,19H2,1-6H3/t21-,23-,26+,28-,30-,32-,33+,34-/m1/s1

> <INCHI_KEY>
QZJJFBPXTYFVSV-BTHXHEGYSA-N

> <FORMULA>
C34H50O9

> <MOLECULAR_WEIGHT>
602.765

> <EXACT_MASS>
602.34548319

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.73492246983251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6R,10S,11R,13S,14R,15R)-14-(hexanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,9-dioxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-13-yl octanoate

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.881534101

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.226578236061805

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.080478179113603

> <JCHEM_PKA_STRONGEST_BASIC>
-2.819077067747819

> <JCHEM_POLAR_SURFACE_AREA>
147.43

> <JCHEM_REFRACTIVITY>
160.6303

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6R,10S,11R,13S,14R,15R)-14-(hexanoyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,9-dioxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-13-yl octanoate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0044599

> <GENERIC_NAME>
Wikstrocin C

$$$$