Mrv1652303081917472D          

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 9997.515810000.9940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.517810000.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.657710001.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6577 9998.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.944410000.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3738 9998.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8027 9999.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0882 9999.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5172 9999.3301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.2309 9999.7438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2309 9998.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9454 9998.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9454 9999.3313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.944410000.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.229910000.5789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.5124 9997.7913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2832 9997.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3254 9997.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5225 9998.5027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.0855 9998.5061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9996.8000 9998.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.658910000.5788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6589 9999.7538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.4435 9999.4989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.928410000.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.443610000.8338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.443610001.6588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.159310002.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.872910001.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.586710002.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.302410001.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.016010002.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.733910001.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.016010002.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.302410000.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.729510002.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.159310001.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.6985 9998.7143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13  5  1  1  0  0  0
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  9  2  1  1  0  0  0
 10  2  1  1  0  0  0
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  8 20  1  0  0  0  0
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 19 11  1  0  0  0  0
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 23  4  1  6  0  0  0
 13 23  1  0  0  0  0
 14 22  1  0  0  0  0
 22  3  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM031508

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(C[C@H](O)[C@@]2(C)[C@]3([H])CC[C@]4([H])[C@]5(C[C@@]35[C@H](O)C[C@]12C)CC[C@H](O)C4(C)C)[C@H](C)CC\C=C(/C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-17(8-7-9-18(2)25(34)35)19-14-23(32)28(6)21-11-10-20-26(3,4)22(31)12-13-29(20)16-30(21,29)24(33)15-27(19,28)5/h9,17,19-24,31-33H,7-8,10-16H2,1-6H3,(H,34,35)/b18-9+/t17-,19-,20+,21+,22+,23+,24-,27-,28-,29-,30+/m1/s1

> <INCHI_KEY>
ITIWNCJDHYQADX-MYPSPUFHSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.55466220651836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,13S,15R,16R,18R)-6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]hept-2-enoic acid

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.277732844333334

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.489408096368283

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.58201662771397

> <JCHEM_PKA_STRONGEST_BASIC>
0.027447360084833172

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
136.78139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6R)-2-methyl-6-[(1R,3R,6S,8R,11S,12S,13S,15R,16R,18R)-6,13,18-trihydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]hept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ananasic acid

> <CAS>
60877-02-3

$$$$