Mrv1652309052218242D          

 47 50  0  0  1  0            999 V2000
   11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1486   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.5775   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8631   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.7210   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5056   -3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9905   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5056   -4.3799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.7605   -5.1646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2085   -5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5675   -5.3361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.1195   -4.7230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8224   -6.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.2704   -6.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6294   -6.2922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.1814   -5.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8843   -7.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6913   -7.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3323   -7.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.8072   -4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 17 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 31 43  1  0  0  0  0
 28 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  6  0  0  0
 27 47  1  0  0  0  0
 20 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216442

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC(=O)[C@H]2C1)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H74O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-38(44)47-31-22-24-42(7)35-23-25-41(6)33(30(5)40(46)39(45)29(4)28(2)3)20-21-34(41)32(35)27-37(43)36(42)26-31/h28-36,39-40,45-46H,8-27H2,1-7H3/t29-,30-,31-,32-,33+,34-,35-,36+,39+,40+,41+,42+/m0/s1

> <INCHI_KEY>
QHXCSFDQHIRPOP-LSSAKDNRSA-N

> <FORMULA>
C42H74O5

> <MOLECULAR_WEIGHT>
659.049

> <EXACT_MASS>
658.553625483

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
83.47615259606425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl tetradecanoate

> <JCHEM_LOGP>
10.608438963333338

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.080791336751911

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.655674676585797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.254723053919168

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
192.24880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,15-dimethyl-8-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl tetradecanoate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0216442

> <GENERIC_NAME>
(1r,3as,3bs,5as,7s,9ar,9bs,11as)-1-[(2s,3r,4r,5s)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-9a,11a-dimethyl-5-oxo-tetradecahydrocyclopenta[a]phenanthren-7-yl tetradecanoate

$$$$