Mrv0541 05061310372D          

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M  END
> <DATABASE_ID>
CHEM032090

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC12C=CC3CC(C)(C)CC3C1(C)CC2OC(=O)C1=C(O)C=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33(41)44-38-21-20-28-24-36(3,4)25-30(28)37(38,5)26-32(38)43-35(42)34-27(2)22-29(39)23-31(34)40/h20-23,28,30,32,39-40H,6-19,24-26H2,1-5H3

> <INCHI_KEY>
SFZLJVNEGHGCDQ-UHFFFAOYSA-N

> <FORMULA>
C38H58O6

> <MOLECULAR_WEIGHT>
610.8635

> <EXACT_MASS>
610.423339588

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
73.48517305679658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2a-(hexadecanoyloxy)-6,6,7b-trimethyl-1H,2H,2aH,4aH,5H,6H,7H,7aH,7bH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
8.55

> <JCHEM_LOGP>
11.752145499666671

> <ALOGPS_LOGS>
-6.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.556002791890826

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.697531377898224

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0029209307267175

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
176.56440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2a-(hexadecanoyloxy)-6,6,7b-trimethyl-1H,2H,4aH,5H,7H,7aH-cyclobuta[e]inden-2-yl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Armillatin

> <CAS>
139051-17-5

$$$$