Mrv1652303032023532D          

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M  END
> <DATABASE_ID>
BMDB0066119

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C50H86NO12P/c1-7-9-24-30-45-40(5)41(6)47(63-45)32-26-20-16-12-10-11-13-19-23-28-34-49(53)61-42(36-59-64(56,57)60-37-43(51)50(54)55)35-58-48(52)33-27-22-18-15-14-17-21-25-31-46-39(4)38(3)44(62-46)29-8-2/h42-43H,7-37,51H2,1-6H3,(H,54,55)(H,56,57)

> <INCHI_KEY>
PJNQDNSRCUWPPT-UHFFFAOYSA-N

> <FORMULA>
C50H86NO12P

> <MOLECULAR_WEIGHT>
924.207

> <EXACT_MASS>
923.588764211

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
150

> <JCHEM_AVERAGE_POLARIZABILITY>
111.89462287276429

> <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-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)(hydroxy)phosphoryl]oxy}propanoic acid

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
12.17848578363394

> <ALOGPS_LOGS>
-5.57

> <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>
252.42380000000009

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(2-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy(hydroxy)phosphoryl)oxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0066119

> <GENERIC_NAME>
PS(DiMe(11,3)/DiMe(13,5))

$$$$