3-[2,2-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4,15-dioxopentadecoxy]-N-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide

C70H128N4O31 — CID 58275817

About 3-[2,2-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4,15-dioxopentadecoxy]-N-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide

3-[2,2-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4,15-dioxopentadecoxy]-N-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide (PubChem CID 58275817) has the molecular formula C70H128N4O31 and a molecular weight of 1521.79 g/mol. Its IUPAC name is 3-[2,2-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4,15-dioxopentadecoxy]-N-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[2,2-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4,15-dioxopentadecoxy]-N-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
• PubChem CID: 58275817
• Molecular Formula: C70H128N4O31
• Molecular Weight: 1521.79 g/mol
• Exact Mass: 1520.86
• IUPAC Name: 3-[2,2-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4,15-dioxopentadecoxy]-N-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide
• SMILES: CC1C(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2C)(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2C)CC(=O)CCCCCCCCCCC(=O)N2C[C@H](O)C[C@H]2CO)OC(CO)C(O)C1O
• InChI: InChI=1S/C70H128N4O31/c1-48-61(85)64(88)54(42-76)103-67(48)100-35-32-94-29-26-91-23-17-71-57(81)14-20-97-45-70(39-52(79)12-10-8-6-4-5-7-9-11-13-60(84)74-40-53(80)38-51(74)41-75,46-98-21-15-58(82)72-18-24-92-27-30-95-33-36-101-68-49(2)62(86)65(89)55(43-77)104-68)47-99-22-16-59(83)73-19-25-93-28-31-96-34-37-102-69-50(3)63(87)66(90)56(44-78)105-69/h48-51,53-56,61-69,75-78,80,85-90H,4-47H2,1-3H3,(H,71,81)(H,72,82)(H,73,83)/t48?,49?,50?,51-,53+,54?,55?,56?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?/m0/s1
• InChIKey: FXXFMHSJLSXXQX-OGEIKUQVSA-N
• XLogP: -3.27
• TPSA: 485.66 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 31
• Rotatable Bonds: 62
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.79
LogP ≤ 5	-3.27
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4,15-dioxopentadecoxy]-N-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide?

The IUPAC name of 3-[2,2-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4,15-dioxopentadecoxy]-N-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide (CID 58275817) is 3-[2,2-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4,15-dioxopentadecoxy]-N-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide.

What is the SMILES notation for 3-[2,2-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4,15-dioxopentadecoxy]-N-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide?

The canonical SMILES for 3-[2,2-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4,15-dioxopentadecoxy]-N-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide is CC1C(OCCOCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2C)(COCCC(=O)NCCOCCOCCOC2OC(CO)C(O)C(O)C2C)CC(=O)CCCCCCCCCCC(=O)N2C[C@H](O)C[C@H]2CO)OC(CO)C(O)C1O.

What is the InChIKey of 3-[2,2-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4,15-dioxopentadecoxy]-N-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide?

The InChIKey is FXXFMHSJLSXXQX-OGEIKUQVSA-N. The full InChI is InChI=1S/C70H128N4O31/c1-48-61(85)64(88)54(42-76)103-67(48)100-35-32-94-29-26-91-23-17-71-57(81)14-20-97-45-70(39-52(79)12-10-8-6-4-5-7-9-11-13-60(84)74-40-53(80)38-51(74)41-75,46-98-21-15-58(82)72-18-24-92-27-30-95-33-36-101-68-49(2)62(86)65(89)55(43-77)104-68)47-99-22-16-59(83)73-19-25-93-28-31-96-34-37-102-69-50(3)63(87)66(90)56(44-78)105-69/h48-51,53-56,61-69,75-78,80,85-90H,4-47H2,1-3H3,(H,71,81)(H,72,82)(H,73,83)/t48?,49?,50?,51-,53+,54?,55?,56?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70?/m0/s1.

What are the key properties of 3-[2,2-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4,15-dioxopentadecoxy]-N-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide?

3-[2,2-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4,15-dioxopentadecoxy]-N-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide has a molecular weight of 1521.79 g/mol, XLogP of -3.27, 62 rotatable bonds, 14 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2-bis[[3-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-15-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4,15-dioxopentadecoxy]-N-[2-[2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 58275817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).