2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)amino]pentanoate

C38H41NO12 — CID 166811483

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)amino]pentanoate

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)amino]pentanoate (PubChem CID 166811483) has the molecular formula C38H41NO12 and a molecular weight of 703.74 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)amino]pentanoate.

Molecular Properties

• Compound Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)amino]pentanoate
• PubChem CID: 166811483
• Molecular Formula: C38H41NO12
• Molecular Weight: 703.74 g/mol
• Exact Mass: 703.26
• IUPAC Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)amino]pentanoate
• SMILES: COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(NCCCCC(=O)OCCOCCOCCO)c6c(c(c1CC(C)=C6)c23)c54
• InChI: InChI=1S/C38H41NO12/c1-19-15-20-27-28-21(16-19)38(48-4)37(45)30-23(42)18-25(47-3)32(34(28)30)31-24(46-2)17-22(41)29(33(27)31)36(44)35(20)39-8-6-5-7-26(43)51-14-13-50-12-11-49-10-9-40/h15,17-18,39-40,44-45H,5-14,16H2,1-4H3
• InChIKey: OUYTUOANAVTNKX-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 179.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.74
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)amino]pentanoate?

The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)amino]pentanoate (CID 166811483) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)amino]pentanoate.

What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)amino]pentanoate?

The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)amino]pentanoate is COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(NCCCCC(=O)OCCOCCOCCO)c6c(c(c1CC(C)=C6)c23)c54.

What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)amino]pentanoate?

The InChIKey is OUYTUOANAVTNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41NO12/c1-19-15-20-27-28-21(16-19)38(48-4)37(45)30-23(42)18-25(47-3)32(34(28)30)31-24(46-2)17-22(41)29(33(27)31)36(44)35(20)39-8-6-5-7-26(43)51-14-13-50-12-11-49-10-9-40/h15,17-18,39-40,44-45H,5-14,16H2,1-4H3.

What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)amino]pentanoate?

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)amino]pentanoate has a molecular weight of 703.74 g/mol, XLogP of 4.44, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 5-[(9,17-dihydroxy-5,16,21-trimethoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaenyl)amino]pentanoate is sourced from PubChem (CID 166811483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).