Mrv1652305231918412D          

 37 40  0  0  0  0            999 V2000
 9999.6406 9997.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.638510001.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3579 9997.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5003 9997.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5003 9999.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2131 9998.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.925710001.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6385 9998.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9257 9999.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.9081 9999.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.4231 9999.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.423110000.4698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.423110001.2948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.138710001.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.852310001.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.567910001.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.281610001.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.997210001.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.712810001.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.997210002.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.281610000.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.709010001.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.138710000.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7855 9999.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0710 9998.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0710 9998.1419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9996.7855 9997.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5000 9998.1419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.5000 9998.9670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2127 9999.3808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2127 9997.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9272 9998.1432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9272 9998.9683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.925710000.6272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.211210000.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6402 9999.3896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.640210000.2147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  6  0  0  0
 13 14  1  0  0  0  0
 13 22  1  6  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
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 18 20  2  0  0  0  0
 10 12  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 36 37  1  0  0  0  0
 34  7  1  6  0  0  0
 36 11  1  0  0  0  0
 12 37  1  0  0  0  0
 37  2  1  1  0  0  0
 36  8  1  6  0  0  0
 32  1  1  6  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 30  6  1  6  0  0  0
 33  9  1  1  0  0  0
 26  3  1  6  0  0  0
 30 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28  4  1  1  0  0  0
 29  5  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0086620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1

> <INCHI_KEY>
CNWPIIOQKZNXBB-VCVMUKOKSA-N

> <FORMULA>
C27H46O5

> <MOLECULAR_WEIGHT>
450.6511

> <EXACT_MASS>
450.334524582

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.32339719269413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.9146180650000013

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.2963399055959

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.618758291832509

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15944064032502225

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
124.5658

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]heptanoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0086620

> <GENERIC_NAME>
Coprocholic acid

$$$$