Mrv1652309272007412D          

 37 41  0  0  0  0            999 V2000
 2499.2441 2497.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3855 2498.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.1000 2499.1724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3855 2497.9359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.2011 2501.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1409 2501.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9586 2498.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5317 2498.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1071 2498.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8195 2497.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2495.6690 2496.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.3000 2497.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.6467 2498.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4482 2498.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1050 2497.9226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.1050 2497.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.8195 2496.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5339 2497.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.5321 2499.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8177 2499.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.8177 2498.3428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.5321 2497.9303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.2443 2499.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.2443 2498.3438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.9588 2497.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6732 2498.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.6714 2500.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9570 2500.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.9570 2499.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2500.6714 2499.1769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.3859 2499.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.3859 2500.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.4752 2497.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.0941 2495.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.1230 2496.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.4760 2496.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.3579 2497.4476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
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 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
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 15 14  1  0  0  0  0
 15  9  1  1  0  0  0
 21 15  1  0  0  0  0
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 22  8  1  1  0  0  0
 21 10  1  6  0  0  0
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 24  1  1  6  0  0  0
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 27  5  1  0  0  0  0
 29 23  1  0  0  0  0
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 12 33  2  0  0  0  0
 12 11  1  0  0  0  0
 36 35  1  0  0  0  0
 36 34  1  0  0  0  0
 36 11  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB093557

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CCC(=O)OC(C)(C)[C@@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)34-26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22-,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
IVNWEUTZHBKHJJ-RKYSZQOTSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.10277201409748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,10R,14R,15R,21S)-1,2,8,8,15,20,20-heptamethyl-18-oxo-19-oxapentacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,21}]tricos-11-ene-5-carboxylic acid

> <ALOGPS_LOGP>
7.30

> <JCHEM_LOGP>
6.384960352666667

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.74425919258088

> <JCHEM_PKA_STRONGEST_BASIC>
-7.049942106108909

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
133.96939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,10R,14R,15R,21S)-1,2,8,8,15,20,20-heptamethyl-18-oxo-19-oxapentacyclo[12.9.0.0^{2,11}.0^{5,10}.0^{15,21}]tricos-11-ene-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093557

> <GENERIC_NAME>
A-Homo-3a-oxa-5beta-olean-12-en-3-one-28-oic acid

$$$$