Mrv2104 03142314592D          

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    0.1766   -0.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7458   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002729

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)C1(O)CC2(O)C3(C)CC4(O)OC5(C(OC(C)=O)C(C)CCC35O)C2(O)C14C

> <INCHI_IDENTIFIER>
InChI=1/C22H34O8/c1-11(2)17(24)10-19(26)15(5)9-20(27)16(17,6)22(19,28)21(30-20)14(29-13(4)23)12(3)7-8-18(15,21)25/h11-12,14,24-28H,7-10H2,1-6H3

> <INCHI_KEY>
DFYFOAFKHRTQLA-UHFFFAOYNA-N

> <FORMULA>
C22H34O8

> <MOLECULAR_WEIGHT>
426.506

> <EXACT_MASS>
426.225368055

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.886251047518819e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
43.90487472783295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,9,11,13,14-pentahydroxy-3,7,10-trimethyl-11-(propan-2-yl)-15-oxapentacyclo[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]pentadecan-2-yl acetate

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.26191288600000007

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.122166701644785

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.320110998745221

> <JCHEM_PKA_STRONGEST_BASIC>
-3.302292980008715

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
102.65900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,9,11,13,14-pentahydroxy-11-isopropyl-3,7,10-trimethyl-15-oxapentacyclo[7.5.1.0^{1,6}.0^{7,13}.0^{10,14}]pentadecan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$