Mrv1652303032023552D          

 59 60  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
BMDB0066161

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=CC(C)=C(CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C)C(C)=C(CCCCC)O2)COP(O)(=O)OCC(N)C(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C45H76NO12P/c1-6-8-18-24-37-30-34(3)40(56-37)25-20-14-10-13-17-23-29-44(48)57-38(32-54-59(51,52)55-33-39(46)45(49)50)31-53-43(47)28-22-16-12-11-15-21-27-42-36(5)35(4)41(58-42)26-19-9-7-2/h30,38-39H,6-29,31-33,46H2,1-5H3,(H,49,50)(H,51,52)

> <INCHI_KEY>
PXJPWNNAIMLQOL-UHFFFAOYSA-N

> <FORMULA>
C45H76NO12P

> <MOLECULAR_WEIGHT>
854.072

> <EXACT_MASS>
853.510513889

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
101.05871914209811

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
9.88679193460197

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.1784097814718018

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4680908877226453

> <JCHEM_PKA_STRONGEST_BASIC>
9.376604467850935

> <JCHEM_POLAR_SURFACE_AREA>
197.95999999999998

> <JCHEM_REFRACTIVITY>
228.9786000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066161

> <GENERIC_NAME>
PS(DiMe(9,5)/MonoMe(9,5))

$$$$