(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione

C29H24FN5O6 — CID 175870971

IUPAC(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](Nc1ccc([N+](=O)[O-])cn1)CC3
InChIInChI=1S/C29H24FN5O6/c1-3-29(38)18-8-22-26-16(11-34(22)27(36)17(18)12-41-28(29)37)25-20(32-23-7-4-14(10-31-23)35(39)40)6-5-15-13(2)19(30)9-21(33-26)24(15)25/h4,7-10,20,38H,3,5-6,11-12H2,1-2H3,(H,31,32)/t20-,29-/m0/s1
InChIKeyFLILYYJSMSEWOE-WRONEBCDSA-N
MW557.54 g/mol
LogP3.93
Rot. Bonds4

About (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione

(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione (PubChem CID 175870971) has the molecular formula C29H24FN5O6 and a molecular weight of 557.54 g/mol. Its IUPAC name is (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione.

Molecular Properties

Compound Name(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione
PubChem CID175870971
Molecular FormulaC29H24FN5O6
Molecular Weight557.54 g/mol
Exact Mass557.17
IUPAC Name(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](Nc1ccc([N+](=O)[O-])cn1)CC3
InChIInChI=1S/C29H24FN5O6/c1-3-29(38)18-8-22-26-16(11-34(22)27(36)17(18)12-41-28(29)37)25-20(32-23-7-4-14(10-31-23)35(39)40)6-5-15-13(2)19(30)9-21(33-26)24(15)25/h4,7-10,20,38H,3,5-6,11-12H2,1-2H3,(H,31,32)/t20-,29-/m0/s1
InChIKeyFLILYYJSMSEWOE-WRONEBCDSA-N
XLogP3.93
TPSA149.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione?
The IUPAC name of (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione (CID 175870971) is (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione.
What is the SMILES notation for (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione?
The canonical SMILES for (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](Nc1ccc([N+](=O)[O-])cn1)CC3.
What is the InChIKey of (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione?
The InChIKey is FLILYYJSMSEWOE-WRONEBCDSA-N. The full InChI is InChI=1S/C29H24FN5O6/c1-3-29(38)18-8-22-26-16(11-34(22)27(36)17(18)12-41-28(29)37)25-20(32-23-7-4-14(10-31-23)35(39)40)6-5-15-13(2)19(30)9-21(33-26)24(15)25/h4,7-10,20,38H,3,5-6,11-12H2,1-2H3,(H,31,32)/t20-,29-/m0/s1.
What are the key properties of (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione?
(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione has a molecular weight of 557.54 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-[(5-nitro-2-pyridinyl)amino]-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)-heptaene-5,9-dione is sourced from PubChem (CID 175870971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).