Mrv1652303032023542D          

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M  END
> <DATABASE_ID>
BMDB0066146

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C)C(C)=C(CCC)O2)COP(O)(=O)OCC(N)C(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C48H82NO12P/c1-7-9-22-28-43-38(5)39(6)45(61-43)30-23-18-14-12-10-11-13-15-21-26-32-47(51)59-40(34-57-62(54,55)58-35-41(49)48(52)53)33-56-46(50)31-25-20-17-16-19-24-29-44-37(4)36(3)42(60-44)27-8-2/h40-41H,7-35,49H2,1-6H3,(H,52,53)(H,54,55)

> <INCHI_KEY>
WRDYQQIHAHUFPT-UHFFFAOYSA-N

> <FORMULA>
C48H82NO12P

> <MOLECULAR_WEIGHT>
896.153

> <EXACT_MASS>
895.557464082

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
107.5435810429243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy)(hydroxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
11.289348453674712

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1784112404190727

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.468096916491013

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467851028

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
243.2218000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyl]oxy}propoxy(hydroxy)phosphoryl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066146

> <GENERIC_NAME>
PS(DiMe(9,3)/DiMe(13,5))

$$$$