hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate

C102H110O18 — CID 16754608

About hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate

hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate (PubChem CID 16754608) has the molecular formula C102H110O18 and a molecular weight of 1623.98 g/mol. Its IUPAC name is hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate
• PubChem CID: 16754608
• Molecular Formula: C102H110O18
• Molecular Weight: 1623.98 g/mol
• Exact Mass: 1622.77
• IUPAC Name: hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate
• SMILES: CCCCCCOC(=O)c1cc2cc(-c3ccc4c(-c5c(O)c(C(=O)OCCCCCC)cc6cc(-c7ccc8c(-c9c(O)c(C(=O)OCCCCCC)cc%10cc(-c%11ccc%12cc(O)c(C(=O)OCCCCCC)cc%12c%11)ccc9%10)c(O)c(C(=O)OCCCCCC)cc8c7)ccc56)c(O)c(C(=O)OCCCCCC)cc4c3)ccc2cc1O
• InChI: InChI=1S/C102H110O18/c1-7-13-19-25-43-115-97(109)81-55-71-49-63(31-33-69(71)61-87(81)103)65-35-39-77-73(51-65)57-83(99(111)117-45-27-21-15-9-3)93(105)89(77)91-79-41-37-67(53-75(79)59-85(95(91)107)101(113)119-47-29-23-17-11-5)68-38-42-80-76(54-68)60-86(102(114)120-48-30-24-18-12-6)96(108)92(80)90-78-40-36-66(52-74(78)58-84(94(90)106)100(112)118-46-28-22-16-10-4)64-32-34-70-62-88(104)82(56-72(70)50-64)98(110)116-44-26-20-14-8-2/h31-42,49-62,103-108H,7-30,43-48H2,1-6H3
• InChIKey: XACSUYJYAOVCHP-UHFFFAOYSA-N
• XLogP: 25.60
• TPSA: 279.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1623.98
LogP ≤ 5	25.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate?

The IUPAC name of hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate (CID 16754608) is hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate.

What is the SMILES notation for hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate?

The canonical SMILES for hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate is CCCCCCOC(=O)c1cc2cc(-c3ccc4c(-c5c(O)c(C(=O)OCCCCCC)cc6cc(-c7ccc8c(-c9c(O)c(C(=O)OCCCCCC)cc%10cc(-c%11ccc%12cc(O)c(C(=O)OCCCCCC)cc%12c%11)ccc9%10)c(O)c(C(=O)OCCCCCC)cc8c7)ccc56)c(O)c(C(=O)OCCCCCC)cc4c3)ccc2cc1O.

What is the InChIKey of hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate?

The InChIKey is XACSUYJYAOVCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H110O18/c1-7-13-19-25-43-115-97(109)81-55-71-49-63(31-33-69(71)61-87(81)103)65-35-39-77-73(51-65)57-83(99(111)117-45-27-21-15-9-3)93(105)89(77)91-79-41-37-67(53-75(79)59-85(95(91)107)101(113)119-47-29-23-17-11-5)68-38-42-80-76(54-68)60-86(102(114)120-48-30-24-18-12-6)96(108)92(80)90-78-40-36-66(52-74(78)58-84(94(90)106)100(112)118-46-28-22-16-10-4)64-32-34-70-62-88(104)82(56-72(70)50-64)98(110)116-44-26-20-14-8-2/h31-42,49-62,103-108H,7-30,43-48H2,1-6H3.

What are the key properties of hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate?

hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate has a molecular weight of 1623.98 g/mol, XLogP of 25.60, 41 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl 4-[3-hexoxycarbonyl-6-[7-hexoxycarbonyl-5-[3-hexoxycarbonyl-6-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]-2-hydroxynaphthalen-1-yl]-7-(7-hexoxycarbonyl-6-hydroxynaphthalen-2-yl)-3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 16754608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).