[(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate

C61H109N2O25P — CID 90736816

About [(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate

[(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate (PubChem CID 90736816) has the molecular formula C61H109N2O25P and a molecular weight of 1301.51 g/mol. Its IUPAC name is [(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 90736816
• Molecular Formula: C61H109N2O25P
• Molecular Weight: 1301.51 g/mol
• Exact Mass: 1300.71
• IUPAC Name: [(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate
• SMILES: C/C=C/C(CCCCCC)C(=O)OC[C@@H](COP(C)(=O)OCCNC(=O)CCCCC(=O)NCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C61H109N2O25P/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-24-31-48(69)83-42(39-80-58(77)41(27-7-3)28-23-11-9-6-2)40-82-89(4,78)81-35-33-63-47(68)30-26-25-29-46(67)62-32-34-79-59-54(75)51(72)56(44(37-65)85-59)88-61-55(76)52(73)57(45(38-66)86-61)87-60-53(74)50(71)49(70)43(36-64)84-60/h7,16-17,27,41-45,49-57,59-61,64-66,70-76H,5-6,8-15,18-26,28-40H2,1-4H3,(H,62,67)(H,63,68)/b17-16-,27-7+/t41?,42-,43?,44?,45?,49-,50-,51+,52+,53?,54?,55?,56+,57-,59+,60+,61-,89?/m0/s1
• InChIKey: SFFBPAFVHXGCLE-SKVWDSDWSA-N
• XLogP: 2.76
• TPSA: 404.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 48
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.51
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate (CID 90736816) is [(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate is C/C=C/C(CCCCCC)C(=O)OC[C@@H](COP(C)(=O)OCCNC(=O)CCCCC(=O)NCCO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2O)[C@H](O)C1O)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is SFFBPAFVHXGCLE-SKVWDSDWSA-N. The full InChI is InChI=1S/C61H109N2O25P/c1-5-8-10-12-13-14-15-16-17-18-19-20-21-22-24-31-48(69)83-42(39-80-58(77)41(27-7-3)28-23-11-9-6-2)40-82-89(4,78)81-35-33-63-47(68)30-26-25-29-46(67)62-32-34-79-59-54(75)51(72)56(44(37-65)85-59)88-61-55(76)52(73)57(45(38-66)86-61)87-60-53(74)50(71)49(70)43(36-64)84-60/h7,16-17,27,41-45,49-57,59-61,64-66,70-76H,5-6,8-15,18-26,28-40H2,1-4H3,(H,62,67)(H,63,68)/b17-16-,27-7+/t41?,42-,43?,44?,45?,49-,50-,51+,52+,53?,54?,55?,56+,57-,59+,60+,61-,89?/m0/s1.

What are the key properties of [(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate?

[(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 1301.51 g/mol, XLogP of 2.76, 48 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[[6-[2-[(2R,4R,5S)-5-[(2S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-6-oxohexanoyl]amino]ethoxy-methylphosphoryl]oxy-3-[2-[(E)-prop-1-enyl]octanoyloxy]propan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 90736816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).