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

C36H36O12 — CID 158621440

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

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,13,16,18(23),20-decaenyl]propanoate (PubChem CID 158621440) has the molecular formula C36H36O12 and a molecular weight of 660.67 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,13,16,18(23),20-decaenyl]propanoate.

Molecular Properties

• Compound Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,13,16,18(23),20-decaenyl]propanoate
• PubChem CID: 158621440
• Molecular Formula: C36H36O12
• Molecular Weight: 660.67 g/mol
• Exact Mass: 660.22
• IUPAC Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,13,16,18(23),20-decaenyl]propanoate
• SMILES: COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(CCC(=O)OCCOCCOCCO)c6c(c(c1C=C(C)C6)c23)c54
• InChI: InChI=1S/C36H36O12/c1-17-11-21-20(3-4-25(42)48-10-9-47-8-7-46-6-5-37)34(43)30-23(40)13-18(15-38)26-27-19(16-39)14-24(41)31-33(27)29(28(21)32(26)30)22(12-17)36(45-2)35(31)44/h12-14,37-39,43-44H,3-11,15-16H2,1-2H3
• InChIKey: YISCYAQYMZFWPS-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.67
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,13,16,18(23),20-decaenyl]propanoate?

The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,13,16,18(23),20-decaenyl]propanoate (CID 158621440) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,13,16,18(23),20-decaenyl]propanoate.

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

The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,13,16,18(23),20-decaenyl]propanoate is COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(CCC(=O)OCCOCCOCCO)c6c(c(c1C=C(C)C6)c23)c54.

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

The InChIKey is YISCYAQYMZFWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O12/c1-17-11-21-20(3-4-25(42)48-10-9-47-8-7-46-6-5-37)34(43)30-23(40)13-18(15-38)26-27-19(16-39)14-24(41)31-33(27)29(28(21)32(26)30)22(12-17)36(45-2)35(31)44/h12-14,37-39,43-44H,3-11,15-16H2,1-2H3.

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

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,13,16,18(23),20-decaenyl]propanoate has a molecular weight of 660.67 g/mol, XLogP of 2.76, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 3-[9,17-dihydroxy-5,21-bis(hydroxymethyl)-16-methoxy-13-methyl-7,19-dioxo-10-hexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2,4(22),5,8,10,13,16,18(23),20-decaenyl]propanoate is sourced from PubChem (CID 158621440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).