2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid

C76H104O24 — CID 102099370

About 2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid

2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid (PubChem CID 102099370) has the molecular formula C76H104O24 and a molecular weight of 1401.64 g/mol. Its IUPAC name is 2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid
• PubChem CID: 102099370
• Molecular Formula: C76H104O24
• Molecular Weight: 1401.64 g/mol
• Exact Mass: 1400.69
• IUPAC Name: 2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid
• SMILES: CCCCCCCCC1c2cc(c(OCC(=O)O)cc2OCC(=O)O)C(CCCCCCCC)c2cc(c(OCC(=O)O)cc2OCC(=O)O)C(CCCCCCCC)c2cc(c(OCC(=O)O)cc2OCC(=O)O)C(CCCCCCCC)c2cc1c(OCC(=O)O)cc2OCC(=O)O
• InChI: InChI=1S/C76H104O24/c1-5-9-13-17-21-25-29-49-53-33-55(63(95-43-71(81)82)37-61(53)93-41-69(77)78)50(30-26-22-18-14-10-6-2)57-35-59(67(99-47-75(89)90)39-65(57)97-45-73(85)86)52(32-28-24-20-16-12-8-4)60-36-58(66(98-46-74(87)88)40-68(60)100-48-76(91)92)51(31-27-23-19-15-11-7-3)56-34-54(49)62(94-42-70(79)80)38-64(56)96-44-72(83)84/h33-40,49-52H,5-32,41-48H2,1-4H3,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)
• InChIKey: GAEWBURNRUACQQ-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 372.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 52
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1401.64
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid?

The IUPAC name of 2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid (CID 102099370) is 2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid.

What is the SMILES notation for 2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid?

The canonical SMILES for 2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid is CCCCCCCCC1c2cc(c(OCC(=O)O)cc2OCC(=O)O)C(CCCCCCCC)c2cc(c(OCC(=O)O)cc2OCC(=O)O)C(CCCCCCCC)c2cc(c(OCC(=O)O)cc2OCC(=O)O)C(CCCCCCCC)c2cc1c(OCC(=O)O)cc2OCC(=O)O.

What is the InChIKey of 2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid?

The InChIKey is GAEWBURNRUACQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H104O24/c1-5-9-13-17-21-25-29-49-53-33-55(63(95-43-71(81)82)37-61(53)93-41-69(77)78)50(30-26-22-18-14-10-6-2)57-35-59(67(99-47-75(89)90)39-65(57)97-45-73(85)86)52(32-28-24-20-16-12-8-4)60-36-58(66(98-46-74(87)88)40-68(60)100-48-76(91)92)51(31-27-23-19-15-11-7-3)56-34-54(49)62(94-42-70(79)80)38-64(56)96-44-72(83)84/h33-40,49-52H,5-32,41-48H2,1-4H3,(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92).

What are the key properties of 2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid?

2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid has a molecular weight of 1401.64 g/mol, XLogP of 15.24, 52 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6,10,12,16,18,22,24-heptakis(carboxymethoxy)-2,8,14,20-tetraoctyl-4-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetic acid is sourced from PubChem (CID 102099370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).