12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxo-N-[1-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]dodecanamide

C66H121N5O33 — CID 169069327

About 12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxo-N-[1-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]dodecanamide

12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxo-N-[1-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]dodecanamide (PubChem CID 169069327) has the molecular formula C66H121N5O33 and a molecular weight of 1512.70 g/mol. Its IUPAC name is 12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxo-N-[1-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]dodecanamide.

Molecular Properties

• Compound Name: 12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxo-N-[1-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]dodecanamide
• PubChem CID: 169069327
• Molecular Formula: C66H121N5O33
• Molecular Weight: 1512.70 g/mol
• Exact Mass: 1511.79
• IUPAC Name: 12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxo-N-[1-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]dodecanamide
• SMILES: COC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)COCCC(=O)NCCOCCOCCO[C@H]1OC[C@H](O)[C@H](O)C1O
• InChI: InChI=1S/C66H121N5O33/c1-89-40-45-36-46(74)37-71(45)54(80)11-9-7-5-3-2-4-6-8-10-53(79)70-66(42-96-18-12-50(76)67-15-21-90-24-27-93-30-33-99-63-60(86)55(81)47(75)41-102-63,43-97-19-13-51(77)68-16-22-91-25-28-94-31-34-100-64-61(87)58(84)56(82)48(38-72)103-64)44-98-20-14-52(78)69-17-23-92-26-29-95-32-35-101-65-62(88)59(85)57(83)49(39-73)104-65/h45-49,55-65,72-75,81-88H,2-44H2,1H3,(H,67,76)(H,68,77)(H,69,78)(H,70,79)/t45-,46+,47-,48?,49?,55-,56+,57+,58-,59-,60?,61?,62?,63-,64-,65-,66?/m0/s1
• InChIKey: FOFNWRKGKDCWQD-BVJZCLABSA-N
• XLogP: -6.89
• TPSA: 527.15 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 61
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1512.70
LogP ≤ 5	-6.89
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxo-N-[1-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]dodecanamide?

The IUPAC name of 12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxo-N-[1-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]dodecanamide (CID 169069327) is 12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxo-N-[1-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]dodecanamide.

What is the SMILES notation for 12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxo-N-[1-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]dodecanamide?

The canonical SMILES for 12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxo-N-[1-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]dodecanamide is COC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)(COCCC(=O)NCCOCCOCCO[C@H]1OC(CO)[C@@H](O)[C@H](O)C1O)COCCC(=O)NCCOCCOCCO[C@H]1OC[C@H](O)[C@H](O)C1O.

What is the InChIKey of 12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxo-N-[1-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]dodecanamide?

The InChIKey is FOFNWRKGKDCWQD-BVJZCLABSA-N. The full InChI is InChI=1S/C66H121N5O33/c1-89-40-45-36-46(74)37-71(45)54(80)11-9-7-5-3-2-4-6-8-10-53(79)70-66(42-96-18-12-50(76)67-15-21-90-24-27-93-30-33-99-63-60(86)55(81)47(75)41-102-63,43-97-19-13-51(77)68-16-22-91-25-28-94-31-34-100-64-61(87)58(84)56(82)48(38-72)103-64)44-98-20-14-52(78)69-17-23-92-26-29-95-32-35-101-65-62(88)59(85)57(83)49(39-73)104-65/h45-49,55-65,72-75,81-88H,2-44H2,1H3,(H,67,76)(H,68,77)(H,69,78)(H,70,79)/t45-,46+,47-,48?,49?,55-,56+,57+,58-,59-,60?,61?,62?,63-,64-,65-,66?/m0/s1.

What are the key properties of 12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxo-N-[1-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]dodecanamide?

12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxo-N-[1-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]dodecanamide has a molecular weight of 1512.70 g/mol, XLogP of -6.89, 61 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]-12-oxo-N-[1-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]-2-[[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[(2S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]dodecanamide is sourced from PubChem (CID 169069327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).