Mrv1572009081522282D
90 89 0 0 1 0 999 V2000
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M END
> <DATABASE_ID>
MMDBc0032825
> <DATABASE_NAME>
MIME
> <SMILES>
CCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CC(O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C70H136O18P2/c1-6-9-12-15-18-21-26-32-37-42-47-52-67(73)81-58-65(87-69(75)54-49-44-39-34-27-22-19-16-13-10-7-2)60-85-89(77,78)83-56-64(72)57-84-90(79,80)86-61-66(88-70(76)55-63(71)51-46-41-36-30-20-17-14-11-8-3)59-82-68(74)53-48-43-38-33-29-25-23-24-28-31-35-40-45-50-62(4)5/h62-66,71-72H,6-61H2,1-5H3,(H,77,78)(H,79,80)/t63?,64?,65-,66-/m1/s1
> <INCHI_KEY>
ISQQOEJHCCDMOX-YEAKFCHLSA-N
> <FORMULA>
C70H136O18P2
> <MOLECULAR_WEIGHT>
1327.788
> <EXACT_MASS>
1326.920191535
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
226
> <JCHEM_AVERAGE_POLARIZABILITY>
158.99209725973236
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[3-({[(2R)-2,3-bis(tetradecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2-hydroxypropoxy][(2R)-2-[(3-hydroxytetradecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy]phosphinic acid
> <ALOGPS_LOGP>
8.16
> <JCHEM_LOGP>
20.991050430666665
> <ALOGPS_LOGS>
-7.17
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.191804357997735
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5897376140713142
> <JCHEM_PKA_STRONGEST_BASIC>
-2.798759057602271
> <JCHEM_POLAR_SURFACE_AREA>
257.17999999999995
> <JCHEM_REFRACTIVITY>
357.7618
> <JCHEM_ROTATABLE_BOND_COUNT>
74
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.96e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R)-2,3-bis(tetradecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2-hydroxypropoxy((2R)-2-[(3-hydroxytetradecanoyl)oxy]-3-[(17-methyloctadecanoyl)oxy]propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$