[2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C105H146N6O45 — CID 170013040

About [2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

[2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 170013040) has the molecular formula C105H146N6O45 and a molecular weight of 2212.32 g/mol. Its IUPAC name is [2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
• PubChem CID: 170013040
• Molecular Formula: C105H146N6O45
• Molecular Weight: 2212.32 g/mol
• Exact Mass: 2210.93
• IUPAC Name: [2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
• SMILES: C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NCCCCCCNC(=O)OCC(CC)(COC(=O)NCCCCCCNC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)NCCCCCCNC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C
• InChI: InChI=1S/C105H146N6O45/c1-17-78(112)136-60-100(61-137-79(113)18-2,62-138-80(114)19-3)51-133-54-103(69-145-87(121)26-10,70-146-88(122)27-11)75-154-96(130)109-48-42-36-33-39-45-106-93(127)151-57-99(32-16,58-152-94(128)107-46-40-34-37-43-49-110-97(131)155-76-104(71-147-89(123)28-12,72-148-90(124)29-13)55-134-52-101(63-139-81(115)20-4,64-140-82(116)21-5)65-141-83(117)22-6)59-153-95(129)108-47-41-35-38-44-50-111-98(132)156-77-105(73-149-91(125)30-14,74-150-92(126)31-15)56-135-53-102(66-142-84(118)23-7,67-143-85(119)24-8)68-144-86(120)25-9/h17-31H,1-15,32-77H2,16H3,(H,106,127)(H,107,128)(H,108,129)(H,109,130)(H,110,131)(H,111,132)
• InChIKey: KXGBSUMOOAZYND-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 652.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Rotatable Bonds: 91
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2212.32
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The IUPAC name of [2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 170013040) is [2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

What is the SMILES notation for [2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The canonical SMILES for [2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NCCCCCCNC(=O)OCC(CC)(COC(=O)NCCCCCCNC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)NCCCCCCNC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C.

What is the InChIKey of [2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

The InChIKey is KXGBSUMOOAZYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H146N6O45/c1-17-78(112)136-60-100(61-137-79(113)18-2,62-138-80(114)19-3)51-133-54-103(69-145-87(121)26-10,70-146-88(122)27-11)75-154-96(130)109-48-42-36-33-39-45-106-93(127)151-57-99(32-16,58-152-94(128)107-46-40-34-37-43-49-110-97(131)155-76-104(71-147-89(123)28-12,72-148-90(124)29-13)55-134-52-101(63-139-81(115)20-4,64-140-82(116)21-5)65-141-83(117)22-6)59-153-95(129)108-47-41-35-38-44-50-111-98(132)156-77-105(73-149-91(125)30-14,74-150-92(126)31-15)56-135-53-102(66-142-84(118)23-7,67-143-85(119)24-8)68-144-86(120)25-9/h17-31H,1-15,32-77H2,16H3,(H,106,127)(H,107,128)(H,108,129)(H,109,130)(H,110,131)(H,111,132).

What are the key properties of [2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?

[2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 2212.32 g/mol, XLogP of 7.33, 91 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[6-[2,2-bis[6-[[3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]-2-(prop-2-enoyloxymethyl)propoxy]carbonylamino]hexylcarbamoyloxymethyl]butoxycarbonylamino]hexylcarbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 170013040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).