3-[[5,11,17,23-tetrahexyl-26,27-bis(3-hydroxypropoxy)-28-(3-prop-2-enoyloxypropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl prop-2-enoate

C70H100O10 — CID 161415652

About 3-[[5,11,17,23-tetrahexyl-26,27-bis(3-hydroxypropoxy)-28-(3-prop-2-enoyloxypropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl prop-2-enoate

3-[[5,11,17,23-tetrahexyl-26,27-bis(3-hydroxypropoxy)-28-(3-prop-2-enoyloxypropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl prop-2-enoate (PubChem CID 161415652) has the molecular formula C70H100O10 and a molecular weight of 1101.56 g/mol. Its IUPAC name is 3-[[5,11,17,23-tetrahexyl-26,27-bis(3-hydroxypropoxy)-28-(3-prop-2-enoyloxypropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl prop-2-enoate.

Molecular Properties

• Compound Name: 3-[[5,11,17,23-tetrahexyl-26,27-bis(3-hydroxypropoxy)-28-(3-prop-2-enoyloxypropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl prop-2-enoate
• PubChem CID: 161415652
• Molecular Formula: C70H100O10
• Molecular Weight: 1101.56 g/mol
• Exact Mass: 1100.73
• IUPAC Name: 3-[[5,11,17,23-tetrahexyl-26,27-bis(3-hydroxypropoxy)-28-(3-prop-2-enoyloxypropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl prop-2-enoate
• SMILES: C=CC(=O)OCCCOc1c2cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(c1OCCCOC(=O)C=C)Cc1cc(CCCCCC)cc(c1OCCCO)Cc1cc(CCCCCC)cc(c1OCCCO)C2
• InChI: InChI=1S/C70H100O10/c1-7-13-17-21-29-53-41-57-49-58-42-54(30-22-18-14-8-2)44-60(68(58)78-36-26-34-72)51-62-46-56(32-24-20-16-10-4)48-64(70(62)80-40-28-38-76-66(74)12-6)52-63-47-55(31-23-19-15-9-3)45-61(50-59(43-53)67(57)77-35-25-33-71)69(63)79-39-27-37-75-65(73)11-5/h11-12,41-48,71-72H,5-10,13-40,49-52H2,1-4H3
• InChIKey: IAWMIFMBXIQZQY-UHFFFAOYSA-N
• XLogP: 15.37
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.56
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[[5,11,17,23-tetrahexyl-26,27-bis(3-hydroxypropoxy)-28-(3-prop-2-enoyloxypropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl prop-2-enoate?

The IUPAC name of 3-[[5,11,17,23-tetrahexyl-26,27-bis(3-hydroxypropoxy)-28-(3-prop-2-enoyloxypropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl prop-2-enoate (CID 161415652) is 3-[[5,11,17,23-tetrahexyl-26,27-bis(3-hydroxypropoxy)-28-(3-prop-2-enoyloxypropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl prop-2-enoate.

What is the SMILES notation for 3-[[5,11,17,23-tetrahexyl-26,27-bis(3-hydroxypropoxy)-28-(3-prop-2-enoyloxypropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl prop-2-enoate?

The canonical SMILES for 3-[[5,11,17,23-tetrahexyl-26,27-bis(3-hydroxypropoxy)-28-(3-prop-2-enoyloxypropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1c2cc(CCCCCC)cc1Cc1cc(CCCCCC)cc(c1OCCCOC(=O)C=C)Cc1cc(CCCCCC)cc(c1OCCCO)Cc1cc(CCCCCC)cc(c1OCCCO)C2.

What is the InChIKey of 3-[[5,11,17,23-tetrahexyl-26,27-bis(3-hydroxypropoxy)-28-(3-prop-2-enoyloxypropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl prop-2-enoate?

The InChIKey is IAWMIFMBXIQZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H100O10/c1-7-13-17-21-29-53-41-57-49-58-42-54(30-22-18-14-8-2)44-60(68(58)78-36-26-34-72)51-62-46-56(32-24-20-16-10-4)48-64(70(62)80-40-28-38-76-66(74)12-6)52-63-47-55(31-23-19-15-9-3)45-61(50-59(43-53)67(57)77-35-25-33-71)69(63)79-39-27-37-75-65(73)11-5/h11-12,41-48,71-72H,5-10,13-40,49-52H2,1-4H3.

What are the key properties of 3-[[5,11,17,23-tetrahexyl-26,27-bis(3-hydroxypropoxy)-28-(3-prop-2-enoyloxypropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl prop-2-enoate?

3-[[5,11,17,23-tetrahexyl-26,27-bis(3-hydroxypropoxy)-28-(3-prop-2-enoyloxypropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl prop-2-enoate has a molecular weight of 1101.56 g/mol, XLogP of 15.37, 40 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5,11,17,23-tetrahexyl-26,27-bis(3-hydroxypropoxy)-28-(3-prop-2-enoyloxypropoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl prop-2-enoate is sourced from PubChem (CID 161415652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).