[(2R)-1-[2-[[6-[3-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate

About [(2R)-1-[2-[[6-[3-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate

[(2R)-1-[2-[[6-[3-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate (PubChem CID 157493910) has the molecular formula C64H117N2O19P and a molecular weight of 1249.61 g/mol. Its IUPAC name is [(2R)-1-[2-[[6-[3-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate.

Molecular Properties

Compound Name	[(2R)-1-[2-[[6-[3-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate
PubChem CID	157493910
Molecular Formula	C64H117N2O19P
Molecular Weight	1249.61 g/mol
Exact Mass	1248.80
IUPAC Name	[(2R)-1-[2-[[6-[3-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate
SMILES	CCCCCCCC/C=C\C(CCCCCC)C(=O)OC[C@H](COP(=O)(OC)OCCNC(=O)CCCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O[C@@H]1CC(C)[C@@H](O)[C@H](O)C1O)OC(=O)CCCCCCC/C=C/CCCCCCCC
InChI	InChI=1S/C64H117N2O19P/c1-6-9-12-15-17-19-20-21-22-23-24-25-27-29-32-40-56(70)83-51(47-80-63(76)50(36-30-14-11-8-3)37-31-28-26-18-16-13-10-7-2)48-82-86(77,78-5)81-44-42-66-55(69)39-34-33-38-54(68)65-41-35-43-79-64-62(61(75)59(73)53(46-67)85-64)84-52-45-49(4)57(71)60(74)58(52)72/h21-22,31,37,49-53,57-62,64,67,71-75H,6-20,23-30,32-36,38-48H2,1-5H3,(H,65,68)(H,66,69)/b22-21+,37-31-/t49?,50?,51-,52-,53?,57-,58?,59+,60+,61+,62?,64-,86?/m1/s1
InChIKey	KESPAWWYKALDCF-JNSRVBFNSA-N
XLogP	9.67
TPSA	304.63 Å²
H-Bond Donors	8
H-Bond Acceptors	19
Rotatable Bonds	53
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1249.61
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[[6-[3-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate?

The IUPAC name of [(2R)-1-[2-[[6-[3-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate (CID 157493910) is [(2R)-1-[2-[[6-[3-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate.

What is the SMILES notation for [(2R)-1-[2-[[6-[3-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate?

The canonical SMILES for [(2R)-1-[2-[[6-[3-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate is CCCCCCCC/C=C\C(CCCCCC)C(=O)OC[C@H](COP(=O)(OC)OCCNC(=O)CCCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O[C@@H]1CC(C)[C@@H](O)[C@H](O)C1O)OC(=O)CCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-1-[2-[[6-[3-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate?

The InChIKey is KESPAWWYKALDCF-JNSRVBFNSA-N. The full InChI is InChI=1S/C64H117N2O19P/c1-6-9-12-15-17-19-20-21-22-23-24-25-27-29-32-40-56(70)83-51(47-80-63(76)50(36-30-14-11-8-3)37-31-28-26-18-16-13-10-7-2)48-82-86(77,78-5)81-44-42-66-55(69)39-34-33-38-54(68)65-41-35-43-79-64-62(61(75)59(73)53(46-67)85-64)84-52-45-49(4)57(71)60(74)58(52)72/h21-22,31,37,49-53,57-62,64,67,71-75H,6-20,23-30,32-36,38-48H2,1-5H3,(H,65,68)(H,66,69)/b22-21+,37-31-/t49?,50?,51-,52-,53?,57-,58?,59+,60+,61+,62?,64-,86?/m1/s1.

What are the key properties of [(2R)-1-[2-[[6-[3-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate?

Where does this data come from?

All data for [(2R)-1-[2-[[6-[3-[(2R,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(1R,3S,4R)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-methoxyphosphoryl]oxy-3-[(Z)-2-hexyldodec-3-enoyl]oxypropan-2-yl] (E)-octadec-9-enoate is sourced from PubChem (CID 157493910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).