[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate

C70H105N7O17 — CID 177070203

IUPAC[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate
SMILESCC(C)(c1ccc(OCC(O)COC(=O)CCNCCN2CCNCC2)cc1)c1ccc(OCC(O)COC(=O)CCN(CCCCO)CCC(=O)OCC(O)COc2ccc(C(C)(C)c3ccc(OCC(O)COC(=O)CCNCCN4CCNCC4)cc3)cc2)cc1
InChIInChI=1S/C70H105N7O17/c1-69(2,53-7-15-61(16-8-53)87-45-57(79)49-91-65(83)23-27-71-29-38-76-40-31-73-32-41-76)55-11-19-63(20-12-55)89-47-59(81)51-93-67(85)25-36-75(35-5-6-44-78)37-26-68(86)94-52-60(82)48-90-64-21-13-56(14-22-64)70(3,4)54-9-17-62(18-10-54)88-46-58(80)50-92-66(84)24-28-72-30-39-77-42-33-74-34-43-77/h7-22,57-60,71-74,78-82H,5-6,23-52H2,1-4H3
InChIKeyJHNPFWAQUWREGI-UHFFFAOYSA-N
MW1316.64 g/mol
LogP2.79
Rot. Bonds46

About [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate

[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate (PubChem CID 177070203) has the molecular formula C70H105N7O17 and a molecular weight of 1316.64 g/mol. Its IUPAC name is [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate
PubChem CID177070203
Molecular FormulaC70H105N7O17
Molecular Weight1316.64 g/mol
Exact Mass1315.76
IUPAC Name[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate
SMILESCC(C)(c1ccc(OCC(O)COC(=O)CCNCCN2CCNCC2)cc1)c1ccc(OCC(O)COC(=O)CCN(CCCCO)CCC(=O)OCC(O)COc2ccc(C(C)(C)c3ccc(OCC(O)COC(=O)CCNCCN4CCNCC4)cc3)cc2)cc1
InChIInChI=1S/C70H105N7O17/c1-69(2,53-7-15-61(16-8-53)87-45-57(79)49-91-65(83)23-27-71-29-38-76-40-31-73-32-41-76)55-11-19-63(20-12-55)89-47-59(81)51-93-67(85)25-36-75(35-5-6-44-78)37-26-68(86)94-52-60(82)48-90-64-21-13-56(14-22-64)70(3,4)54-9-17-62(18-10-54)88-46-58(80)50-92-66(84)24-28-72-30-39-77-42-33-74-34-43-77/h7-22,57-60,71-74,78-82H,5-6,23-52H2,1-4H3
InChIKeyJHNPFWAQUWREGI-UHFFFAOYSA-N
XLogP2.79
TPSA301.11 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds46
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.64
LogP ≤ 52.79
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate?
The IUPAC name of [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate (CID 177070203) is [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate.
What is the SMILES notation for [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate?
The canonical SMILES for [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate is CC(C)(c1ccc(OCC(O)COC(=O)CCNCCN2CCNCC2)cc1)c1ccc(OCC(O)COC(=O)CCN(CCCCO)CCC(=O)OCC(O)COc2ccc(C(C)(C)c3ccc(OCC(O)COC(=O)CCNCCN4CCNCC4)cc3)cc2)cc1.
What is the InChIKey of [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate?
The InChIKey is JHNPFWAQUWREGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H105N7O17/c1-69(2,53-7-15-61(16-8-53)87-45-57(79)49-91-65(83)23-27-71-29-38-76-40-31-73-32-41-76)55-11-19-63(20-12-55)89-47-59(81)51-93-67(85)25-36-75(35-5-6-44-78)37-26-68(86)94-52-60(82)48-90-64-21-13-56(14-22-64)70(3,4)54-9-17-62(18-10-54)88-46-58(80)50-92-66(84)24-28-72-30-39-77-42-33-74-34-43-77/h7-22,57-60,71-74,78-82H,5-6,23-52H2,1-4H3.
What are the key properties of [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate?
[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate has a molecular weight of 1316.64 g/mol, XLogP of 2.79, 46 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-[4-hydroxybutyl-[3-[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[3-(2-piperazin-1-ylethylamino)propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propoxy]-3-oxopropyl]amino]propanoyloxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl] 3-(2-piperazin-1-ylethylamino)propanoate is sourced from PubChem (CID 177070203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).