9,17-dihydroxy-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)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

C38H41NO11 — CID 159019401

About 9,17-dihydroxy-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)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-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)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 159019401) has the molecular formula C38H41NO11 and a molecular weight of 687.74 g/mol. Its IUPAC name is 9,17-dihydroxy-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)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-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)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: 159019401
• Molecular Formula: C38H41NO11
• Molecular Weight: 687.74 g/mol
• Exact Mass: 687.27
• IUPAC Name: 9,17-dihydroxy-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)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(CCCOCCO)c6c(c(c1C(/C(C)=N/CCOCCO)C(C)=C6)c23)c54
• InChI: InChI=1S/C38H41NO11/c1-18-15-21-20(7-6-11-49-13-9-40)36(44)28-22(42)16-24(46-3)30-31-25(47-4)17-23(43)29-34(31)33(27(21)32(28)30)35(38(48-5)37(29)45)26(18)19(2)39-8-12-50-14-10-41/h15-17,26,40-41,44-45H,6-14H2,1-5H3/b39-19+
• InChIKey: CGZRALZOVDXJOY-NNRJCLOKSA-N
• XLogP: 4.24
• TPSA: 173.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.74
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)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-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)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 159019401) is 9,17-dihydroxy-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)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-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)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-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)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(CCCOCCO)c6c(c(c1C(/C(C)=N/CCOCCO)C(C)=C6)c23)c54.

What is the InChIKey of 9,17-dihydroxy-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)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 CGZRALZOVDXJOY-NNRJCLOKSA-N. The full InChI is InChI=1S/C38H41NO11/c1-18-15-21-20(7-6-11-49-13-9-40)36(44)28-22(42)16-24(46-3)30-31-25(47-4)17-23(43)29-34(31)33(27(21)32(28)30)35(38(48-5)37(29)45)26(18)19(2)39-8-12-50-14-10-41/h15-17,26,40-41,44-45H,6-14H2,1-5H3/b39-19+.

What are the key properties of 9,17-dihydroxy-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)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-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)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 687.74 g/mol, XLogP of 4.24, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9,17-dihydroxy-14-[N-[2-(2-hydroxyethoxy)ethyl]-C-methylcarbonimidoyl]-10-[3-(2-hydroxyethoxy)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 159019401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).