Mrv0541 02241219072D          

 55 61  0  0  0  0            999 V2000
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    1.6164    1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5691    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3557    3.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9755    2.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    3.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    4.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    4.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1646    4.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628    4.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    5.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5775    5.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033612

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(55-41)37(3,4)50)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(48)29(47)23(17-42)53-35)54-34-31(49)28(46)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3

> <INCHI_KEY>
UGMDQWNVJMIQKD-UHFFFAOYSA-N

> <FORMULA>
C41H70O14

> <MOLECULAR_WEIGHT>
786.9861

> <EXACT_MASS>
786.476556948

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
84.81530049985669

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-({5,16-dihydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.333101420333332

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.73758031391844

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.112840741150512

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9275261399973713

> <JCHEM_POLAR_SURFACE_AREA>
228.21999999999997

> <JCHEM_REFRACTIVITY>
196.53000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-({5,16-dihydroxy-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Majonoside R2

> <CAS>
81534-63-6

$$$$