Mrv0541 02241218442D          

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   -2.2275   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058    0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027573

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)\C(=C/C)\C=C(/C)\C=C(\C)/C=C/C=C(\C)C(=O)C12OC1C(O)(CCO)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO7/c1-6-17(19(27)30-5)13-15(3)12-14(2)8-7-9-16(4)18(26)23-20(31-23)22(29,10-11-25)24-21(23)28/h6-9,12-13,20,25,29H,10-11H2,1-5H3,(H,24,28)/b8-7+,14-12-,15-13+,16-9+,17-6-

> <INCHI_KEY>
FZFYFSUIOSWLHW-OFIJGTIXSA-N

> <FORMULA>
C23H29NO7

> <MOLECULAR_WEIGHT>
431.4789

> <EXACT_MASS>
431.194402287

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.08187324271913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2Z,3E,5Z,7E,9E)-2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.5345139890000006

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.671840985908355

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.271324736511998

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4354784299534646

> <JCHEM_POLAR_SURFACE_AREA>
125.46

> <JCHEM_REFRACTIVITY>
118.21069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2Z,3E,5Z,7E,9E)-2-ethylidene-11-[4-hydroxy-4-(2-hydroxyethyl)-2-oxo-6-oxa-3-azabicyclo[3.1.0]hexan-1-yl]-4,6,10-trimethyl-11-oxoundeca-3,5,7,9-tetraenoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fusarin C

> <CAS>
79748-81-5

$$$$