Mrv0541 05061306452D          

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M  END
> <DATABASE_ID>
CHEM027175

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C(C)C(=O)OC2C(O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(O)C4C(OC(C)=O)C3(OC4(C)COC(=O)C3=C1N=CC=C3)C2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H43NO16/c1-14-15(2)29(42)50-26-24(41)28(49-19(6)39)33(13-45-16(3)36)27(48-18(5)38)23(40)21-25(47-17(4)37)34(33,32(26,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,23-28,40-41,44H,12-13H2,1-8H3

> <INCHI_KEY>
SHDBRMQJPSDFRT-UHFFFAOYSA-N

> <FORMULA>
C34H43NO16

> <MOLECULAR_WEIGHT>
721.7023

> <EXACT_MASS>
721.258184333

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
70.19839333304903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
-1.1252297256666686

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200818581963176

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.532766364345154

> <JCHEM_PKA_STRONGEST_BASIC>
2.61183540810487

> <JCHEM_POLAR_SURFACE_AREA>
240.60999999999987

> <JCHEM_REFRACTIVITY>
164.49360000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[19,21,24-tris(acetyloxy)-18,22,25-trihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-20-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Aquifoliunine EII

$$$$