9,17-dihydroxy-14-[N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-decaene-7,19-dione

C50H65NO17 — CID 161431852

About 9,17-dihydroxy-14-[N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-decaene-7,19-dione

9,17-dihydroxy-14-[N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-decaene-7,19-dione (PubChem CID 161431852) has the molecular formula C50H65NO17 and a molecular weight of 952.06 g/mol. Its IUPAC name is 9,17-dihydroxy-14-[N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-decaene-7,19-dione.

Molecular Properties

• Compound Name: 9,17-dihydroxy-14-[N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-decaene-7,19-dione
• PubChem CID: 161431852
• Molecular Formula: C50H65NO17
• Molecular Weight: 952.06 g/mol
• Exact Mass: 951.43
• IUPAC Name: 9,17-dihydroxy-14-[N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-decaene-7,19-dione
• SMILES: COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(CCCOCCOCCOCCOCCO)c6c(c(c1C(/C(C)=N/CCOCCOCCOCCOCCO)C(C)=C6)c23)c54
• InChI: InChI=1S/C50H65NO17/c1-30-27-33-32(7-6-11-61-15-19-65-23-25-67-21-17-63-13-9-52)48(56)40-34(54)28-36(58-3)42-43-37(59-4)29-35(55)41-46(43)45(39(33)44(40)42)47(50(60-5)49(41)57)38(30)31(2)51-8-12-62-16-20-66-24-26-68-22-18-64-14-10-53/h27-29,38,52-53,56-57H,6-26H2,1-5H3/b51-31+
• InChIKey: UFSMGRQTMXDHJL-JIOUXNSYSA-N
• XLogP: 4.34
• TPSA: 228.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.06
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 9,17-dihydroxy-14-[N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-decaene-7,19-dione?

The IUPAC name of 9,17-dihydroxy-14-[N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-decaene-7,19-dione (CID 161431852) is 9,17-dihydroxy-14-[N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-decaene-7,19-dione.

What is the SMILES notation for 9,17-dihydroxy-14-[N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-decaene-7,19-dione?

The canonical SMILES for 9,17-dihydroxy-14-[N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-decaene-7,19-dione is COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(CCCOCCOCCOCCOCCO)c6c(c(c1C(/C(C)=N/CCOCCOCCOCCOCCO)C(C)=C6)c23)c54.

What is the InChIKey of 9,17-dihydroxy-14-[N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-decaene-7,19-dione?

The InChIKey is UFSMGRQTMXDHJL-JIOUXNSYSA-N. The full InChI is InChI=1S/C50H65NO17/c1-30-27-33-32(7-6-11-61-15-19-65-23-25-67-21-17-63-13-9-52)48(56)40-34(54)28-36(58-3)42-43-37(59-4)29-35(55)41-46(43)45(39(33)44(40)42)47(50(60-5)49(41)57)38(30)31(2)51-8-12-62-16-20-66-24-26-68-22-18-64-14-10-53/h27-29,38,52-53,56-57H,6-26H2,1-5H3/b51-31+.

What are the key properties of 9,17-dihydroxy-14-[N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-decaene-7,19-dione?

9,17-dihydroxy-14-[N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-decaene-7,19-dione has a molecular weight of 952.06 g/mol, XLogP of 4.34, 33 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 9,17-dihydroxy-14-[N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propyl]-5,16,21-trimethoxy-13-methylhexacyclo[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-decaene-7,19-dione is sourced from PubChem (CID 161431852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).