Mrv0541 06291317142D          

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M  END
> <DATABASE_ID>
CHEM023065

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(C)C1\N=C(O)\C2C(CCN2C(=O)C(CC(C)C)\N=C(/O)C(CC2=CC=CC=C2)N(C)C)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O

> <INCHI_IDENTIFIER>
InChI=1S/C37H51N5O6/c1-8-24(4)32-35(44)38-18-16-26-22-27(14-15-30(26)47-7)48-31-17-19-42(33(31)36(45)40-32)37(46)28(20-23(2)3)39-34(43)29(41(5)6)21-25-12-10-9-11-13-25/h9-16,18,22-24,28-29,31-33H,8,17,19-21H2,1-7H3,(H,38,44)(H,39,43)(H,40,45)/b18-16+

> <INCHI_KEY>
YTPWZBXRZAQHQB-FBMGVBCBSA-N

> <FORMULA>
C37H51N5O6

> <MOLECULAR_WEIGHT>
661.8307

> <EXACT_MASS>
661.383934389

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
71.52146201600894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z)-N-{1-[(8Z,11E,13E)-10-(butan-2-yl)-8,11-dihydroxy-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
3.49146988951614

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.403342929739488

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.585107801979338

> <JCHEM_PKA_STRONGEST_BASIC>
8.257397318240498

> <JCHEM_POLAR_SURFACE_AREA>
139.78

> <JCHEM_REFRACTIVITY>
185.76480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N-{1-[(8Z,11E,13E)-8,11-dihydroxy-16-methoxy-10-(sec-butyl)-2-oxa-6,9,12-triazatricyclo[13.3.1.0³,⁷]nonadeca-1(18),8,11,13,15(19),16-hexaen-6-yl]-4-methyl-1-oxopentan-2-yl}-2-(dimethylamino)-3-phenylpropimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mucronine D

> <CAS>
38496-00-3

$$$$