[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-[4-[[4-[1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]propyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate

C₅₉H₉₁NO₁₄ — CID 168884917

About [3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-[4-[[4-[1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]propyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate

[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-[4-[[4-[1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]propyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate (PubChem CID 168884917) has the molecular formula C₅₉H₉₁NO₁₄ and a molecular weight of 1038.37 g/mol. Its IUPAC name is [3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-[4-[[4-[1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]propyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate.

Molecular Properties

• Compound Name: [3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-[4-[[4-[1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]propyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
• PubChem CID: 168884917
• Molecular Formula: C₅₉H₉₁NO₁₄
• Molecular Weight: 1038.37 g/mol
• Exact Mass: 1037.64
• IUPAC Name: [3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-[4-[[4-[1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]propyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
• SMILES: CC(C)(C)OC(=O)N(CCCC(=O)OC(COC(=O)C1CCC2CCCC2C1)COC(=O)C1CCC2CCCC2C1)CCCC(=O)OC(COC(=O)C1CCC2CCCC2C1)COC(=O)C1CCC2CCCC2C1
• InChI: InChI=1S/C59H91NO14/c1-59(2,3)74-58(67)60(28-8-18-52(61)72-50(34-68-54(63)46-24-20-38-10-4-14-42(38)30-46)35-69-55(64)47-25-21-39-11-5-15-43(39)31-47)29-9-19-53(62)73-51(36-70-56(65)48-26-22-40-12-6-16-44(40)32-48)37-71-57(66)49-27-23-41-13-7-17-45(41)33-49/h38-51H,4-37H2,1-3H3
• InChIKey: JVYJIBHQZHDKNF-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 187.34 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.37
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-[4-[[4-[1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]propyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?

The IUPAC name of [3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-[4-[[4-[1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]propyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate (CID 168884917) is [3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-[4-[[4-[1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]propyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate.

What is the SMILES notation for [3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-[4-[[4-[1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]propyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?

The canonical SMILES for [3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-[4-[[4-[1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]propyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate is CC(C)(C)OC(=O)N(CCCC(=O)OC(COC(=O)C1CCC2CCCC2C1)COC(=O)C1CCC2CCCC2C1)CCCC(=O)OC(COC(=O)C1CCC2CCCC2C1)COC(=O)C1CCC2CCCC2C1.

What is the InChIKey of [3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-[4-[[4-[1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]propyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?

The InChIKey is JVYJIBHQZHDKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H91NO14/c1-59(2,3)74-58(67)60(28-8-18-52(61)72-50(34-68-54(63)46-24-20-38-10-4-14-42(38)30-46)35-69-55(64)47-25-21-39-11-5-15-43(39)31-47)29-9-19-53(62)73-51(36-70-56(65)48-26-22-40-12-6-16-44(40)32-48)37-71-57(66)49-27-23-41-13-7-17-45(41)33-49/h38-51H,4-37H2,1-3H3.

What are the key properties of [3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-[4-[[4-[1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]propyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?

[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-[4-[[4-[1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]propyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate has a molecular weight of 1038.37 g/mol, XLogP of 10.65, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)-2-[4-[[4-[1,3-bis(2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carbonyloxy)propan-2-yloxy]-4-oxobutyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyloxy]propyl] 2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate is sourced from PubChem (CID 168884917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168884917 — identifiers, structure, computed properties (public domain)

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