1-[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-[2-(2-hydroxyethoxy)ethyl]urea

C29H33FN4O7 — CID 166119408

About 1-[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-[2-(2-hydroxyethoxy)ethyl]urea

1-[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-[2-(2-hydroxyethoxy)ethyl]urea (PubChem CID 166119408) has the molecular formula C29H33FN4O7 and a molecular weight of 568.60 g/mol. Its IUPAC name is 1-[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-[2-(2-hydroxyethoxy)ethyl]urea.

Molecular Properties

• Compound Name: 1-[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-[2-(2-hydroxyethoxy)ethyl]urea
• PubChem CID: 166119408
• Molecular Formula: C29H33FN4O7
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.23
• IUPAC Name: 1-[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-[2-(2-hydroxyethoxy)ethyl]urea
• SMILES: CC[C@]1(O)c2cc3n(c(=O)c2COC1O)Cc1c-3nc2cc(F)c(C)c3c2c1[C@@H](NC(=O)NCCOCCO)CC3
• InChI: InChI=1S/C29H33FN4O7/c1-3-29(39)18-10-22-25-16(12-34(22)26(36)17(18)13-41-27(29)37)24-20(33-28(38)31-6-8-40-9-7-35)5-4-15-14(2)19(30)11-21(32-25)23(15)24/h10-11,20,27,35,37,39H,3-9,12-13H2,1-2H3,(H2,31,33,38)/t20-,27?,29-/m0/s1
• InChIKey: LCFIDSWBUSERIT-NCGNZBKTSA-N
• XLogP: 1.61
• TPSA: 155.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-[2-(2-hydroxyethoxy)ethyl]urea?

The IUPAC name of 1-[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-[2-(2-hydroxyethoxy)ethyl]urea (CID 166119408) is 1-[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-[2-(2-hydroxyethoxy)ethyl]urea.

What is the SMILES notation for 1-[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-[2-(2-hydroxyethoxy)ethyl]urea?

The canonical SMILES for 1-[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-[2-(2-hydroxyethoxy)ethyl]urea is CC[C@]1(O)c2cc3n(c(=O)c2COC1O)Cc1c-3nc2cc(F)c(C)c3c2c1[C@@H](NC(=O)NCCOCCO)CC3.

What is the InChIKey of 1-[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-[2-(2-hydroxyethoxy)ethyl]urea?

The InChIKey is LCFIDSWBUSERIT-NCGNZBKTSA-N. The full InChI is InChI=1S/C29H33FN4O7/c1-3-29(39)18-10-22-25-16(12-34(22)26(36)17(18)13-41-27(29)37)24-20(33-28(38)31-6-8-40-9-7-35)5-4-15-14(2)19(30)11-21(32-25)23(15)24/h10-11,20,27,35,37,39H,3-9,12-13H2,1-2H3,(H2,31,33,38)/t20-,27?,29-/m0/s1.

What are the key properties of 1-[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-[2-(2-hydroxyethoxy)ethyl]urea?

1-[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-[2-(2-hydroxyethoxy)ethyl]urea has a molecular weight of 568.60 g/mol, XLogP of 1.61, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-3-[2-(2-hydroxyethoxy)ethyl]urea is sourced from PubChem (CID 166119408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).