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- 4 of 14 defined stereocentres

2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}hexopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonohexopyranose

ChemSpider ID: 23181917
Molecular Formula: C₆₈H₁₂₉N₂O₂₀P
Average mass: 1325.727051 Da
Monoisotopic mass: 1324.887573 Da
Systematic name

2-Deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}hexopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonohexopy ranose
SMILES and InChIs

SMILES:

CCCCCCCCCCC[C@H](CC(=O)NC1C(C(C(OC1OCC2C(C(C(C(O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O Copied

Std. InChI:

InChI=1S/C68H129N2O20P/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(88-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)55(49-71)86-67(61)85-50-56-64(81)66(89-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4)62(68(87-56)90-91(82,83)84)70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2/h51-56,61-68,71-75,80-81H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,82,83,84)/t51-,52-,53-,54-,55?,56?,61?,62?,63?,64?,65?,66?,67?,68?/m1/s1 Copied

Std. InChIKey:

HLDJGHAAKRKPAV-HTJNXMMKSA-N Copied
Cite this record
CSID:23181917, http://www.chemspider.com/Chemical-Structure.23181917.html (accessed 03:44, May 26, 2013) Copied

Names and Identifiers

Names and Synonyms

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2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}hexopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonohexopyranose

hexopyranose, 2-deoxy-6-O-[2-deoxy-3-O-[(3R)-3-hydroxy-1-oxotetradecyl]-2-[[(3R)-3-hydroxy-1-oxotetradecyl]amino]hexopyranosyl]-3-O-[(3R)-3-hydroxy-1-oxotetradecyl]-2-[[(3R)-3-hydroxy-1-oxotetradecyl]amino]-, 1-(dihydrogen phosphate)

3-Hydroxy-tetradecanoic acid 3-hydroxy-2-[5-hydroxy-6-hydroxymethyl-3-(3-hydroxy-tetradecanoylamino)-4-(3-hydroxy-tetradecanoyloxy)-tetrahydro-pyran-2-yloxymethyl]-5-(3-hydroxy-tetradecanoylamino)-6-phosphonooxy-tetrahydro-pyran-4-yl ester

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	15.478	# of Rule of 5 Violations:	4
ACD/LogD (pH 5.5):	12.16	ACD/LogD (pH 7.4):	11.09
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	3024877.00	ACD/KOC (pH 7.4):	254772.60
#H bond acceptors:	22	#H bond donors:	11
#Freely Rotating Bonds:	67	Polar Surface Area:	356.67 Å²
Index of Refraction:	1.532	Molar Refractivity:	351.321 cm³
Molar Volume:	1133.236 cm³	Polarizability:	139.275 10^-24cm³
Surface Tension:	55.3450012207031 dyne/cm	Density:	1.17 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}hexopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonohexopyranose

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2-deoxy-6-O-(2-deoxy-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}hexopyranosyl)-3-O-[(3R)-3-hydroxytetradecanoyl]-2-{[(3R)-3-hydroxytetradecanoyl]amino}-1-O-phosphonohexopyranose

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