Mrv0541 02241223322D          

 50 57  0  0  0  0            999 V2000
    1.7737    4.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7591    2.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7591    3.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5277    2.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    3.1139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    3.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9567    2.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0446    1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0988    0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133    1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5277   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2422   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB007092

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-34(46)32(44)35(28(17-41)49-37)50-36-33(45)31(43)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3

> <INCHI_KEY>
IBVPROGUDFDQRN-UHFFFAOYSA-N

> <FORMULA>
C39H63NO10

> <MOLECULAR_WEIGHT>
705.9182

> <EXACT_MASS>
705.445197241

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
80.59148123408086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.4024300560534304

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.713195480720135

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.29677777691268

> <JCHEM_PKA_STRONGEST_BASIC>
11.832803831334695

> <JCHEM_POLAR_SURFACE_AREA>
161.54000000000002

> <JCHEM_REFRACTIVITY>
184.14030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-({10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²³.0¹⁷,²²]tetracos-4-en-7-yl}oxy)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB007092

> <GENERIC_NAME>
beta-2-Chaconine

$$$$