3-[[5,11,17,23-tetra(hexanoyl)-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

C70H92O14 — CID 166002185

About 3-[[5,11,17,23-tetra(hexanoyl)-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-tetra(hexanoyl)-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 166002185) has the molecular formula C70H92O14 and a molecular weight of 1157.49 g/mol. Its IUPAC name is 3-[[5,11,17,23-tetra(hexanoyl)-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-tetra(hexanoyl)-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: 166002185
• Molecular Formula: C70H92O14
• Molecular Weight: 1157.49 g/mol
• Exact Mass: 1156.65
• IUPAC Name: 3-[[5,11,17,23-tetra(hexanoyl)-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(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCCOC(=O)C=C)Cc1cc(C(=O)CCCCC)cc(c1OCCCO)Cc1cc(C(=O)CCCCC)cc(c1OCCCO)C2
• InChI: InChI=1S/C70H92O14/c1-7-13-17-25-61(73)49-37-53-45-54-38-50(62(74)26-18-14-8-2)40-56(68(54)82-32-22-30-72)47-58-42-52(64(76)28-20-16-10-4)44-60(70(58)84-36-24-34-80-66(78)12-6)48-59-43-51(63(75)27-19-15-9-3)41-57(46-55(39-49)67(53)81-31-21-29-71)69(59)83-35-23-33-79-65(77)11-5/h11-12,37-44,71-72H,5-10,13-36,45-48H2,1-4H3
• InChIKey: ZCVKZFYWEPEUAF-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 198.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.49
LogP ≤ 5	13.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-tetra(hexanoyl)-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-tetra(hexanoyl)-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 166002185) is 3-[[5,11,17,23-tetra(hexanoyl)-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-tetra(hexanoyl)-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-tetra(hexanoyl)-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(C(=O)CCCCC)cc1Cc1cc(C(=O)CCCCC)cc(c1OCCCOC(=O)C=C)Cc1cc(C(=O)CCCCC)cc(c1OCCCO)Cc1cc(C(=O)CCCCC)cc(c1OCCCO)C2.

What is the InChIKey of 3-[[5,11,17,23-tetra(hexanoyl)-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 ZCVKZFYWEPEUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H92O14/c1-7-13-17-25-61(73)49-37-53-45-54-38-50(62(74)26-18-14-8-2)40-56(68(54)82-32-22-30-72)47-58-42-52(64(76)28-20-16-10-4)44-60(70(58)84-36-24-34-80-66(78)12-6)48-59-43-51(63(75)27-19-15-9-3)41-57(46-55(39-49)67(53)81-31-21-29-71)69(59)83-35-23-33-79-65(77)11-5/h11-12,37-44,71-72H,5-10,13-36,45-48H2,1-4H3.

What are the key properties of 3-[[5,11,17,23-tetra(hexanoyl)-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-tetra(hexanoyl)-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 1157.49 g/mol, XLogP of 13.93, 40 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5,11,17,23-tetra(hexanoyl)-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 166002185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).