Mrv1652306222119262D          

 37 38  0  0  1  0            999 V2000
    0.9583    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2696    0.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6140    2.1110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7944    2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    2.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7779    3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    3.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    2.6788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6933    2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    2.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    1.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    1.4485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3027    1.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    2.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447    2.3949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3364    1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    0.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560    1.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    3.1520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9921    3.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3199    4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    4.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394    4.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    4.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146    5.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4342    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    3.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    4.5715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1388    3.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    4.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501    4.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9418    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    4.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  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
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  1  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 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
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043858

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)C[C@@H]([C@@H](OC[C@H]1C(=C)CC[C@H]2[C@](C)(CO)CCC[C@]12C)C(O)=O)C(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O8/c1-6-8-15-35-24(31)17-21(27(34)36-16-9-7-2)25(26(32)33)37-18-22-20(3)11-12-23-28(4,19-30)13-10-14-29(22,23)5/h21-23,25,30H,3,6-19H2,1-2,4-5H3,(H,32,33)/t21-,22-,23-,25+,28-,29+/m0/s1

> <INCHI_KEY>
SXVSSYHDQPCPKI-KXZOCZCFSA-N

> <FORMULA>
C29H48O8

> <MOLECULAR_WEIGHT>
524.695

> <EXACT_MASS>
524.334918506

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.950277997624326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]methoxy}-5-butoxy-3-(butyl carboxy)-5-oxopentanoic acid

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.795832748666668

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.59233662010812

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.030656313680805

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2270768821610725

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
139.59430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-{[(1S,4aR,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]methoxy}-5-butoxy-3-(butyl carboxy)-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0043858

> <GENERIC_NAME>
Cryptoporic acid R

$$$$