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

C42H49NO11S2 — CID 159645791

About 9,17-dihydroxy-14-[N-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]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-hydroxyethoxy)ethylsulfanyl]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]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 159645791) has the molecular formula C42H49NO11S2 and a molecular weight of 807.98 g/mol. Its IUPAC name is 9,17-dihydroxy-14-[N-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]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-hydroxyethoxy)ethylsulfanyl]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]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: 159645791
• Molecular Formula: C42H49NO11S2
• Molecular Weight: 807.98 g/mol
• Exact Mass: 807.27
• IUPAC Name: 9,17-dihydroxy-14-[N-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]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(CCCSCCOCCO)c6c(c(c1C(/C(C)=N/CCSCCOCCO)C(C)=C6)c23)c54
• InChI: InChI=1S/C42H49NO11S2/c1-22-19-25-24(7-6-15-55-17-13-53-11-9-44)40(48)32-26(46)20-28(50-3)34-35-29(51-4)21-27(47)33-38(35)37(31(25)36(32)34)39(42(52-5)41(33)49)30(22)23(2)43-8-16-56-18-14-54-12-10-45/h19-21,30,44-45,48-49H,6-18H2,1-5H3/b43-23+
• InChIKey: ONUZWNULRIPPGV-MODVXTFTSA-N
• XLogP: 5.71
• TPSA: 173.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.98
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-hydroxyethoxy)ethylsulfanyl]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]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-hydroxyethoxy)ethylsulfanyl]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]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 159645791) is 9,17-dihydroxy-14-[N-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]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-hydroxyethoxy)ethylsulfanyl]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]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-hydroxyethoxy)ethylsulfanyl]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]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(CCCSCCOCCO)c6c(c(c1C(/C(C)=N/CCSCCOCCO)C(C)=C6)c23)c54.

What is the InChIKey of 9,17-dihydroxy-14-[N-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]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 ONUZWNULRIPPGV-MODVXTFTSA-N. The full InChI is InChI=1S/C42H49NO11S2/c1-22-19-25-24(7-6-15-55-17-13-53-11-9-44)40(48)32-26(46)20-28(50-3)34-35-29(51-4)21-27(47)33-38(35)37(31(25)36(32)34)39(42(52-5)41(33)49)30(22)23(2)43-8-16-56-18-14-54-12-10-45/h19-21,30,44-45,48-49H,6-18H2,1-5H3/b43-23+.

What are the key properties of 9,17-dihydroxy-14-[N-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]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-hydroxyethoxy)ethylsulfanyl]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]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 807.98 g/mol, XLogP of 5.71, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9,17-dihydroxy-14-[N-[2-[2-(2-hydroxyethoxy)ethylsulfanyl]ethyl]-C-methylcarbonimidoyl]-10-[3-[2-(2-hydroxyethoxy)ethylsulfanyl]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 159645791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).