Mrv2104 06072104342D          

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M  END
> <DATABASE_ID>
PHUB001913

> <DATABASE_NAME>
phytohub

> <SMILES>
CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(O)=O)[C@@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)[C@@H]3C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/s2

> <INCHI_KEY>
NSFSLUUZQIAOOX-YSKGJVQYNA-N

> <FORMULA>
C35H36N4O5

> <MOLECULAR_WEIGHT>
592.696

> <EXACT_MASS>
592.268570275

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.990699613312986

> <JCHEM_AVERAGE_POLARIZABILITY>
67.63964991545411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoic acid

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
5.532350776341564

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.77557174684639

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6100110770847222

> <JCHEM_PKA_STRONGEST_BASIC>
4.975507385799566

> <JCHEM_POLAR_SURFACE_AREA>
138.03

> <JCHEM_REFRACTIVITY>
167.465

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$