Mrv0541 05061307332D          

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    2.0026   -1.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9205    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2894    3.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8780    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331   -0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6339    1.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7747    2.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249    2.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    3.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579    1.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008    1.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5502    2.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0416    0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455    0.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5132    1.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028191

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CC(OC(C)=O)C34OC(CC(OC(C)=O)C13C)(OC)OC4(C)C)O2

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O11/c1-14-18-13-36-25(33)22(18)24(34-8)17-10-19-27(6,39-23(14)17)11-21(38-16(3)32)30-26(4,5)40-29(35-9,41-30)12-20(28(19,30)7)37-15(2)31/h19-21H,10-13H2,1-9H3

> <INCHI_KEY>
CSYWTGORJHMPOT-UHFFFAOYSA-N

> <FORMULA>
C30H38O11

> <MOLECULAR_WEIGHT>
574.6161

> <EXACT_MASS>
574.241412058

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
59.56743473662721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-2-yl acetate

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.442433213666669

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.189019902772678

> <JCHEM_PKA_STRONGEST_BASIC>
-3.941627603609169

> <JCHEM_POLAR_SURFACE_AREA>
125.05000000000003

> <JCHEM_REFRACTIVITY>
142.06619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-(acetyloxy)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-2-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Austalide C

> <CAS>
81543-03-5

$$$$