Mrv0541 06291321252D          

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M  END
> <DATABASE_ID>
CHEM023066

> <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)NC)OC2=CC=C(OC)C(=C2)\C=C\N=C1\O

> <INCHI_IDENTIFIER>
InChI=1S/C36H49N5O6/c1-7-23(4)31-34(43)38-17-15-25-21-26(13-14-29(25)46-6)47-30-16-18-41(32(30)35(44)40-31)36(45)28(19-22(2)3)39-33(42)27(37-5)20-24-11-9-8-10-12-24/h8-15,17,21-23,27-28,30-32,37H,7,16,18-20H2,1-6H3,(H,38,43)(H,39,42)(H,40,44)/b17-15+

> <INCHI_KEY>
BZZQDUJJXJCFBF-BMRADRMJSA-N

> <FORMULA>
C36H49N5O6

> <MOLECULAR_WEIGHT>
647.8042

> <EXACT_MASS>
647.368284325

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
69.82851477496776

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <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-(methylamino)-3-phenylpropimidic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
2.9223917341964682

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.456300417119981

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.779289860936802

> <JCHEM_PKA_STRONGEST_BASIC>
8.619475877850007

> <JCHEM_POLAR_SURFACE_AREA>
148.57

> <JCHEM_REFRACTIVITY>
180.47010000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-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-(methylamino)-3-phenylpropimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Nummularine A

> <CAS>
53947-95-8

$$$$