(1S,3S,6R,7R,10R,11R,14S)-7,11-dimethyl-6-[(2R)-6-methylheptan-2-yl]-14-[2-[2-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperazin-1-ylpropan-2-yl]oxyethoxy]ethoxy]-2-azapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-ene

C56H99N3O4 — CID 163784850

About (1S,3S,6R,7R,10R,11R,14S)-7,11-dimethyl-6-[(2R)-6-methylheptan-2-yl]-14-[2-[2-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperazin-1-ylpropan-2-yl]oxyethoxy]ethoxy]-2-azapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-ene

(1S,3S,6R,7R,10R,11R,14S)-7,11-dimethyl-6-[(2R)-6-methylheptan-2-yl]-14-[2-[2-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperazin-1-ylpropan-2-yl]oxyethoxy]ethoxy]-2-azapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-ene (PubChem CID 163784850) has the molecular formula C56H99N3O4 and a molecular weight of 878.42 g/mol. Its IUPAC name is (1S,3S,6R,7R,10R,11R,14S)-7,11-dimethyl-6-[(2R)-6-methylheptan-2-yl]-14-[2-[2-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperazin-1-ylpropan-2-yl]oxyethoxy]ethoxy]-2-azapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-ene.

Molecular Properties

• Compound Name: (1S,3S,6R,7R,10R,11R,14S)-7,11-dimethyl-6-[(2R)-6-methylheptan-2-yl]-14-[2-[2-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperazin-1-ylpropan-2-yl]oxyethoxy]ethoxy]-2-azapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-ene
• PubChem CID: 163784850
• Molecular Formula: C56H99N3O4
• Molecular Weight: 878.42 g/mol
• Exact Mass: 877.76
• IUPAC Name: (1S,3S,6R,7R,10R,11R,14S)-7,11-dimethyl-6-[(2R)-6-methylheptan-2-yl]-14-[2-[2-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperazin-1-ylpropan-2-yl]oxyethoxy]ethoxy]-2-azapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-ene
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCNCC1)OCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@@]34N[C@]35CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@H]24)C1
• InChI: InChI=1S/C56H99N3O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38-61-45-50(44-59-36-34-57-35-37-59)63-42-40-60-39-41-62-49-27-30-53(5)48(43-49)26-32-55-52(53)29-31-54(6)51(28-33-56(54,55)58-55)47(4)25-23-24-46(2)3/h11-12,14-15,26,46-47,49-52,57-58H,7-10,13,16-25,27-45H2,1-6H3/b12-11-,15-14-/t47-,49+,50?,51-,52-,53+,54-,55+,56+/m1/s1
• InChIKey: MRQKEKUKTYYINQ-CEDGQQQJSA-N
• XLogP: 12.40
• TPSA: 74.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.42
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R,7R,10R,11R,14S)-7,11-dimethyl-6-[(2R)-6-methylheptan-2-yl]-14-[2-[2-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperazin-1-ylpropan-2-yl]oxyethoxy]ethoxy]-2-azapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-ene?

The IUPAC name of (1S,3S,6R,7R,10R,11R,14S)-7,11-dimethyl-6-[(2R)-6-methylheptan-2-yl]-14-[2-[2-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperazin-1-ylpropan-2-yl]oxyethoxy]ethoxy]-2-azapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-ene (CID 163784850) is (1S,3S,6R,7R,10R,11R,14S)-7,11-dimethyl-6-[(2R)-6-methylheptan-2-yl]-14-[2-[2-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperazin-1-ylpropan-2-yl]oxyethoxy]ethoxy]-2-azapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-ene.

What is the SMILES notation for (1S,3S,6R,7R,10R,11R,14S)-7,11-dimethyl-6-[(2R)-6-methylheptan-2-yl]-14-[2-[2-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperazin-1-ylpropan-2-yl]oxyethoxy]ethoxy]-2-azapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-ene?

The canonical SMILES for (1S,3S,6R,7R,10R,11R,14S)-7,11-dimethyl-6-[(2R)-6-methylheptan-2-yl]-14-[2-[2-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperazin-1-ylpropan-2-yl]oxyethoxy]ethoxy]-2-azapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-ene is CCCCC/C=C\C/C=C\CCCCCCCCOCC(CN1CCNCC1)OCCOCCO[C@H]1CC[C@@]2(C)C(=CC[C@@]34N[C@]35CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@H]24)C1.

What is the InChIKey of (1S,3S,6R,7R,10R,11R,14S)-7,11-dimethyl-6-[(2R)-6-methylheptan-2-yl]-14-[2-[2-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperazin-1-ylpropan-2-yl]oxyethoxy]ethoxy]-2-azapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-ene?

The InChIKey is MRQKEKUKTYYINQ-CEDGQQQJSA-N. The full InChI is InChI=1S/C56H99N3O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-38-61-45-50(44-59-36-34-57-35-37-59)63-42-40-60-39-41-62-49-27-30-53(5)48(43-49)26-32-55-52(53)29-31-54(6)51(28-33-56(54,55)58-55)47(4)25-23-24-46(2)3/h11-12,14-15,26,46-47,49-52,57-58H,7-10,13,16-25,27-45H2,1-6H3/b12-11-,15-14-/t47-,49+,50?,51-,52-,53+,54-,55+,56+/m1/s1.

What are the key properties of (1S,3S,6R,7R,10R,11R,14S)-7,11-dimethyl-6-[(2R)-6-methylheptan-2-yl]-14-[2-[2-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperazin-1-ylpropan-2-yl]oxyethoxy]ethoxy]-2-azapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-ene?

(1S,3S,6R,7R,10R,11R,14S)-7,11-dimethyl-6-[(2R)-6-methylheptan-2-yl]-14-[2-[2-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperazin-1-ylpropan-2-yl]oxyethoxy]ethoxy]-2-azapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-ene has a molecular weight of 878.42 g/mol, XLogP of 12.40, 32 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,6R,7R,10R,11R,14S)-7,11-dimethyl-6-[(2R)-6-methylheptan-2-yl]-14-[2-[2-[1-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-piperazin-1-ylpropan-2-yl]oxyethoxy]ethoxy]-2-azapentacyclo[8.8.0.01,3.03,7.011,16]octadec-16-ene is sourced from PubChem (CID 163784850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).