Mrv0541 01291302072D          

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M  END
> <DATABASE_ID>
CHEM032092

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12C[C@@]3(C)C[C@H](OC3=O)[C@]1(C)CC[C@]1(C(=O)OC)C2=CC(=O)C2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O6/c1-26(2)20-8-11-30(6)23(29(20,5)10-9-21(26)33)19(32)14-17-18-15-27(3)16-22(37-24(27)34)28(18,4)12-13-31(17,30)25(35)36-7/h14,18,20-23,33H,8-13,15-16H2,1-7H3/t18-,20?,21-,22-,23?,27-,28+,29-,30+,31+/m0/s1

> <INCHI_KEY>
MKDSBDQLSLPNOQ-OZFAJWBBSA-N

> <FORMULA>
C31H44O6

> <MOLECULAR_WEIGHT>
512.6775

> <EXACT_MASS>
512.31378914

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.795309010685415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2R,5R,6R,11S,14S,19S,21S)-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-ene-5-carboxylate

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.802574749

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.489419089743183

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.568950500088846

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351234668243886

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
138.77809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2R,5R,6R,11S,14S,19S,21S)-11-hydroxy-2,6,10,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴]tetracos-17-ene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glyuranolide

> <CAS>
123914-44-3

$$$$