2-[2-(2-hydroxyethoxy)ethoxy]ethyl 6-[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),5,8,10,12,16,18(23),20-decaenyl]hexanoate

C39H42O12 — CID 158737772

About 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 6-[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),5,8,10,12,16,18(23),20-decaenyl]hexanoate

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 6-[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),5,8,10,12,16,18(23),20-decaenyl]hexanoate (PubChem CID 158737772) has the molecular formula C39H42O12 and a molecular weight of 702.75 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 6-[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),5,8,10,12,16,18(23),20-decaenyl]hexanoate.

Molecular Properties

• Compound Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 6-[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),5,8,10,12,16,18(23),20-decaenyl]hexanoate
• PubChem CID: 158737772
• Molecular Formula: C39H42O12
• Molecular Weight: 702.75 g/mol
• Exact Mass: 702.27
• IUPAC Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 6-[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),5,8,10,12,16,18(23),20-decaenyl]hexanoate
• SMILES: COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(CCCCCC(=O)OCCOCCOCCO)c6c(c(c1CC(C)=C6)c23)c54
• InChI: InChI=1S/C39H42O12/c1-20-14-24-23(6-4-3-5-7-28(45)51-13-12-50-11-10-49-9-8-40)37(46)33-26(43)16-21(18-41)29-30-22(19-42)17-27(44)34-36(30)32(31(24)35(29)33)25(15-20)39(48-2)38(34)47/h14,16-17,40-42,46-47H,3-13,15,18-19H2,1-2H3
• InChIKey: OKVPXZSHVNOQAA-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.75
LogP ≤ 5	3.93
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 6-[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),5,8,10,12,16,18(23),20-decaenyl]hexanoate?

The IUPAC name of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 6-[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),5,8,10,12,16,18(23),20-decaenyl]hexanoate (CID 158737772) is 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 6-[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),5,8,10,12,16,18(23),20-decaenyl]hexanoate.

What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 6-[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),5,8,10,12,16,18(23),20-decaenyl]hexanoate?

The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 6-[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),5,8,10,12,16,18(23),20-decaenyl]hexanoate is COc1c(O)c2c(=O)cc(CO)c3c4c(CO)cc(=O)c5c(O)c(CCCCCC(=O)OCCOCCOCCO)c6c(c(c1CC(C)=C6)c23)c54.

What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 6-[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),5,8,10,12,16,18(23),20-decaenyl]hexanoate?

The InChIKey is OKVPXZSHVNOQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O12/c1-20-14-24-23(6-4-3-5-7-28(45)51-13-12-50-11-10-49-9-8-40)37(46)33-26(43)16-21(18-41)29-30-22(19-42)17-27(44)34-36(30)32(31(24)35(29)33)25(15-20)39(48-2)38(34)47/h14,16-17,40-42,46-47H,3-13,15,18-19H2,1-2H3.

What are the key properties of 2-[2-(2-hydroxyethoxy)ethoxy]ethyl 6-[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),5,8,10,12,16,18(23),20-decaenyl]hexanoate?

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 6-[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),5,8,10,12,16,18(23),20-decaenyl]hexanoate has a molecular weight of 702.75 g/mol, XLogP of 3.93, 17 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 6-[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),5,8,10,12,16,18(23),20-decaenyl]hexanoate is sourced from PubChem (CID 158737772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).