2-[[5,11,17,23-tetra(hexanoyl)-26-(2-hydroxyethoxy)-27,28-bis(2-prop-2-enoyloxyethoxy)-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]ethyl prop-2-enoate

C69H86O15 — CID 160765730

About 2-[[5,11,17,23-tetra(hexanoyl)-26-(2-hydroxyethoxy)-27,28-bis(2-prop-2-enoyloxyethoxy)-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]ethyl prop-2-enoate

2-[[5,11,17,23-tetra(hexanoyl)-26-(2-hydroxyethoxy)-27,28-bis(2-prop-2-enoyloxyethoxy)-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]ethyl prop-2-enoate (PubChem CID 160765730) has the molecular formula C69H86O15 and a molecular weight of 1155.43 g/mol. Its IUPAC name is 2-[[5,11,17,23-tetra(hexanoyl)-26-(2-hydroxyethoxy)-27,28-bis(2-prop-2-enoyloxyethoxy)-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]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[[5,11,17,23-tetra(hexanoyl)-26-(2-hydroxyethoxy)-27,28-bis(2-prop-2-enoyloxyethoxy)-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]ethyl prop-2-enoate
• PubChem CID: 160765730
• Molecular Formula: C69H86O15
• Molecular Weight: 1155.43 g/mol
• Exact Mass: 1154.60
• IUPAC Name: 2-[[5,11,17,23-tetra(hexanoyl)-26-(2-hydroxyethoxy)-27,28-bis(2-prop-2-enoyloxyethoxy)-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]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C=C)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C=C)Cc1cc(C(=O)CCCCC)cc(c1OCCO)C2
• InChI: InChI=1S/C69H86O15/c1-8-15-19-23-59(71)47-35-51-43-53-37-48(60(72)24-20-16-9-2)39-55(67(53)82-32-29-78-63(75)12-5)45-57-41-50(62(74)26-22-18-11-4)42-58(69(57)84-34-31-80-65(77)14-7)46-56-40-49(61(73)25-21-17-10-3)38-54(44-52(36-47)66(51)81-28-27-70)68(56)83-33-30-79-64(76)13-6/h12-14,35-42,70H,5-11,15-34,43-46H2,1-4H3
• InChIKey: RYQVBLKTYGYOLH-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 204.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.43
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-[[5,11,17,23-tetra(hexanoyl)-26-(2-hydroxyethoxy)-27,28-bis(2-prop-2-enoyloxyethoxy)-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]ethyl prop-2-enoate?

The IUPAC name of 2-[[5,11,17,23-tetra(hexanoyl)-26-(2-hydroxyethoxy)-27,28-bis(2-prop-2-enoyloxyethoxy)-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]ethyl prop-2-enoate (CID 160765730) is 2-[[5,11,17,23-tetra(hexanoyl)-26-(2-hydroxyethoxy)-27,28-bis(2-prop-2-enoyloxyethoxy)-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]ethyl prop-2-enoate.

What is the SMILES notation for 2-[[5,11,17,23-tetra(hexanoyl)-26-(2-hydroxyethoxy)-27,28-bis(2-prop-2-enoyloxyethoxy)-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]ethyl prop-2-enoate?

The canonical SMILES for 2-[[5,11,17,23-tetra(hexanoyl)-26-(2-hydroxyethoxy)-27,28-bis(2-prop-2-enoyloxyethoxy)-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]ethyl prop-2-enoate is C=CC(=O)OCCOc1c2cc(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C=C)Cc1cc(C(=O)CCCCC)cc(c1OCCOC(=O)C=C)Cc1cc(C(=O)CCCCC)cc(c1OCCO)C2.

What is the InChIKey of 2-[[5,11,17,23-tetra(hexanoyl)-26-(2-hydroxyethoxy)-27,28-bis(2-prop-2-enoyloxyethoxy)-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]ethyl prop-2-enoate?

The InChIKey is RYQVBLKTYGYOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H86O15/c1-8-15-19-23-59(71)47-35-51-43-53-37-48(60(72)24-20-16-9-2)39-55(67(53)82-32-29-78-63(75)12-5)45-57-41-50(62(74)26-22-18-11-4)42-58(69(57)84-34-31-80-65(77)14-7)46-56-40-49(61(73)25-21-17-10-3)38-54(44-52(36-47)66(51)81-28-27-70)68(56)83-33-30-79-64(76)13-6/h12-14,35-42,70H,5-11,15-34,43-46H2,1-4H3.

What are the key properties of 2-[[5,11,17,23-tetra(hexanoyl)-26-(2-hydroxyethoxy)-27,28-bis(2-prop-2-enoyloxyethoxy)-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]ethyl prop-2-enoate?

2-[[5,11,17,23-tetra(hexanoyl)-26-(2-hydroxyethoxy)-27,28-bis(2-prop-2-enoyloxyethoxy)-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]ethyl prop-2-enoate has a molecular weight of 1155.43 g/mol, XLogP of 13.11, 38 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,11,17,23-tetra(hexanoyl)-26-(2-hydroxyethoxy)-27,28-bis(2-prop-2-enoyloxyethoxy)-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]ethyl prop-2-enoate is sourced from PubChem (CID 160765730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).