4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]amino]-5-(2-hydroxyethylamino)cyclopent-4-ene-1,2,3-trione

C31H27FN4O8 — CID 177087498

About 4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]amino]-5-(2-hydroxyethylamino)cyclopent-4-ene-1,2,3-trione

4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]amino]-5-(2-hydroxyethylamino)cyclopent-4-ene-1,2,3-trione (PubChem CID 177087498) has the molecular formula C31H27FN4O8 and a molecular weight of 602.58 g/mol. Its IUPAC name is 4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]amino]-5-(2-hydroxyethylamino)cyclopent-4-ene-1,2,3-trione.

Molecular Properties

• Compound Name: 4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]amino]-5-(2-hydroxyethylamino)cyclopent-4-ene-1,2,3-trione
• PubChem CID: 177087498
• Molecular Formula: C31H27FN4O8
• Molecular Weight: 602.58 g/mol
• Exact Mass: 602.18
• IUPAC Name: 4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]amino]-5-(2-hydroxyethylamino)cyclopent-4-ene-1,2,3-trione
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](Nc1c(NCCO)c(=O)c(=O)c1=O)CC3
• InChI: InChI=1S/C31H27FN4O8/c1-3-31(43)16-8-20-23-14(10-36(20)29(41)15(16)11-44-30(31)42)22-18(5-4-13-12(2)17(32)9-19(35-23)21(13)22)34-25-24(33-6-7-37)26(38)28(40)27(25)39/h8-9,18,33-34,37,43H,3-7,10-11H2,1-2H3/t18-,31-/m0/s1
• InChIKey: IXYRZMJHURDDLO-DRKIFQHWSA-N
• XLogP: 0.99
• TPSA: 176.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.58
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]amino]-5-(2-hydroxyethylamino)cyclopent-4-ene-1,2,3-trione?

The IUPAC name of 4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]amino]-5-(2-hydroxyethylamino)cyclopent-4-ene-1,2,3-trione (CID 177087498) is 4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]amino]-5-(2-hydroxyethylamino)cyclopent-4-ene-1,2,3-trione.

What is the SMILES notation for 4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]amino]-5-(2-hydroxyethylamino)cyclopent-4-ene-1,2,3-trione?

The canonical SMILES for 4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]amino]-5-(2-hydroxyethylamino)cyclopent-4-ene-1,2,3-trione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](Nc1c(NCCO)c(=O)c(=O)c1=O)CC3.

What is the InChIKey of 4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]amino]-5-(2-hydroxyethylamino)cyclopent-4-ene-1,2,3-trione?

The InChIKey is IXYRZMJHURDDLO-DRKIFQHWSA-N. The full InChI is InChI=1S/C31H27FN4O8/c1-3-31(43)16-8-20-23-14(10-36(20)29(41)15(16)11-44-30(31)42)22-18(5-4-13-12(2)17(32)9-19(35-23)21(13)22)34-25-24(33-6-7-37)26(38)28(40)27(25)39/h8-9,18,33-34,37,43H,3-7,10-11H2,1-2H3/t18-,31-/m0/s1.

What are the key properties of 4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]amino]-5-(2-hydroxyethylamino)cyclopent-4-ene-1,2,3-trione?

4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]amino]-5-(2-hydroxyethylamino)cyclopent-4-ene-1,2,3-trione has a molecular weight of 602.58 g/mol, XLogP of 0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-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]amino]-5-(2-hydroxyethylamino)cyclopent-4-ene-1,2,3-trione is sourced from PubChem (CID 177087498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).