Mrv1652303032023562D          

 60 61  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0066168

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=CC(C)=C(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC2=C(C)C=C(CCC)O2)COP(O)(=O)OCC(N)C(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C46H78NO12P/c1-5-7-20-26-39-32-37(4)43(58-39)28-22-17-13-9-11-15-19-24-30-45(49)59-40(34-55-60(52,53)56-35-41(47)46(50)51)33-54-44(48)29-23-18-14-10-8-12-16-21-27-42-36(3)31-38(57-42)25-6-2/h31-32,40-41H,5-30,33-35,47H2,1-4H3,(H,50,51)(H,52,53)

> <INCHI_KEY>
WWIVDYKPOZVJAX-UHFFFAOYSA-N

> <FORMULA>
C46H78NO12P

> <MOLECULAR_WEIGHT>
868.099

> <EXACT_MASS>
867.526163954

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
102.07724873010575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[hydroxy(2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
10.2625100677189

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.178408327611903

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.468084879898309

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850843

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
233.13940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{[hydroxy(2-{[11-(3-methyl-5-pentylfuran-2-yl)undecanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)phosphoryl]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066168

> <GENERIC_NAME>
PS(MonoMe(11,3)/MonoMe(11,5))

$$$$