Mrv0541 05061312162D          

 56 64  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
CHEM034087

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2C(O)C(O)C(CO)OC2OC2CCC3(C)C(CCC4(C)C3CCC3C5C6(C)OC(CC6OC55CC43CO5)C(C)(C)O)C2(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3

> <INCHI_KEY>
UVECFACYEYHBAX-UHFFFAOYSA-N

> <FORMULA>
C42H68O14

> <MOLECULAR_WEIGHT>
796.9809

> <EXACT_MASS>
796.460906884

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
86.72400616702924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,²⁰]pentacosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.6037687973333319

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.711991264344295

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.097656809671786

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108376939566

> <JCHEM_POLAR_SURFACE_AREA>
206.21999999999994

> <JCHEM_REFRACTIVITY>
196.7778

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-6-(hydroxymethyl)-2-{[18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,²⁰]pentacosan-7-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Jujubasaponin VI

> <CAS>
146445-94-5

$$$$