2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-(2-hydroxyprop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid

C53H66O11 — CID 175613760

About 2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-(2-hydroxyprop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid

2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-(2-hydroxyprop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid (PubChem CID 175613760) has the molecular formula C53H66O11 and a molecular weight of 879.10 g/mol. Its IUPAC name is 2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-(2-hydroxyprop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-(2-hydroxyprop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid
• PubChem CID: 175613760
• Molecular Formula: C53H66O11
• Molecular Weight: 879.10 g/mol
• Exact Mass: 878.46
• IUPAC Name: 2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-(2-hydroxyprop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid
• SMILES: C=C(O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)C2
• InChI: InChI=1S/C53H66O11/c1-30(54)26-61-46-31-14-33-20-40(51(5,6)7)22-35(47(33)62-27-43(55)56)16-37-24-42(53(11,12)13)25-38(49(37)64-29-45(59)60)17-36-23-41(52(8,9)10)21-34(48(36)63-28-44(57)58)15-32(46)19-39(18-31)50(2,3)4/h18-25,54H,1,14-17,26-29H2,2-13H3,(H,55,56)(H,57,58)(H,59,60)
• InChIKey: HKAVGJFBILKHTB-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.10
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-(2-hydroxyprop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid?

The IUPAC name of 2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-(2-hydroxyprop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid (CID 175613760) is 2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-(2-hydroxyprop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid.

What is the SMILES notation for 2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-(2-hydroxyprop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid?

The canonical SMILES for 2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-(2-hydroxyprop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid is C=C(O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)C2.

What is the InChIKey of 2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-(2-hydroxyprop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid?

The InChIKey is HKAVGJFBILKHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66O11/c1-30(54)26-61-46-31-14-33-20-40(51(5,6)7)22-35(47(33)62-27-43(55)56)16-37-24-42(53(11,12)13)25-38(49(37)64-29-45(59)60)17-36-23-41(52(8,9)10)21-34(48(36)63-28-44(57)58)15-32(46)19-39(18-31)50(2,3)4/h18-25,54H,1,14-17,26-29H2,2-13H3,(H,55,56)(H,57,58)(H,59,60).

What are the key properties of 2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-(2-hydroxyprop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid?

2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-(2-hydroxyprop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid has a molecular weight of 879.10 g/mol, XLogP of 10.39, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,11,17,23-tetratert-butyl-26,27-bis(carboxymethoxy)-28-(2-hydroxyprop-2-enoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetic acid is sourced from PubChem (CID 175613760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).