Mrv0541 02081301572D          

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   -5.8235    1.1845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM024352

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@H]1O[C@]11C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OC\C2=C\CN(C)CC[C@@H](OC1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO8/c1-12-10-21(13(2)29-21)19(26)28-16-7-9-22(5)8-6-15(17(16)24)11-27-18(25)20(12,4)30-14(3)23/h6,12-13,16H,7-11H2,1-5H3/b15-6-/t12-,13-,16-,20-,21-/m1/s1

> <INCHI_KEY>
RNNVXCSFOWGBQP-MWTIQZJTSA-N

> <FORMULA>
C21H29NO8

> <MOLECULAR_WEIGHT>
423.4569

> <EXACT_MASS>
423.189316909

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.9502627188524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-en-7-yl acetate

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.3555689673333327

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.594389675725534

> <JCHEM_PKA_STRONGEST_BASIC>
6.930394422805694

> <JCHEM_POLAR_SURFACE_AREA>
111.74000000000001

> <JCHEM_REFRACTIVITY>
104.7343

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3'R,4R,6R,7R,11Z)-3',6,7,14-tetramethyl-3,8,17-trioxo-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-en-7-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Neopetasitenine

> <CAS>
60409-51-0

$$$$