2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-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 2-methylprop-2-enoate

C38H40O6 — CID 157416908

About 2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-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 2-methylprop-2-enoate

2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-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 2-methylprop-2-enoate (PubChem CID 157416908) has the molecular formula C38H40O6 and a molecular weight of 592.73 g/mol. Its IUPAC name is 2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-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 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-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 2-methylprop-2-enoate
• PubChem CID: 157416908
• Molecular Formula: C38H40O6
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.28
• IUPAC Name: 2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-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 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCCOc1c2cc(C)cc1Cc1cc(C)cc(c1O)Cc1cc(C)cc(c1O)Cc1cc(C)cc(c1O)C2
• InChI: InChI=1S/C38H40O6/c1-21(2)38(42)44-8-7-43-37-32-15-25(6)16-33(37)20-31-14-24(5)12-29(36(31)41)18-27-10-22(3)9-26(34(27)39)17-28-11-23(4)13-30(19-32)35(28)40/h9-16,39-41H,1,7-8,17-20H2,2-6H3
• InChIKey: DLEBPPLELRVHFN-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 96.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-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 2-methylprop-2-enoate?

The IUPAC name of 2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-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 2-methylprop-2-enoate (CID 157416908) is 2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-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 2-methylprop-2-enoate.

What is the SMILES notation for 2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-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 2-methylprop-2-enoate?

The canonical SMILES for 2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-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 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1c2cc(C)cc1Cc1cc(C)cc(c1O)Cc1cc(C)cc(c1O)Cc1cc(C)cc(c1O)C2.

What is the InChIKey of 2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-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 2-methylprop-2-enoate?

The InChIKey is DLEBPPLELRVHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O6/c1-21(2)38(42)44-8-7-43-37-32-15-25(6)16-33(37)20-31-14-24(5)12-29(36(31)41)18-27-10-22(3)9-26(34(27)39)17-28-11-23(4)13-30(19-32)35(28)40/h9-16,39-41H,1,7-8,17-20H2,2-6H3.

What are the key properties of 2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-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 2-methylprop-2-enoate?

2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-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 2-methylprop-2-enoate has a molecular weight of 592.73 g/mol, XLogP of 7.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(26,27,28-trihydroxy-5,11,17,23-tetramethyl-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 2-methylprop-2-enoate is sourced from PubChem (CID 157416908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).