(8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid

C26H33FN4O5 — CID 58868859

IUPAC(8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
SMILESCNCCC[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2O)-c2ccc(F)c(c2)C[C@@H](C(=O)O)N(C)C1=O
InChIInChI=1S/C26H33FN4O5/c1-28-10-4-5-20-25(34)31(3)22(26(35)36)14-17-11-15(6-8-19(17)27)16-7-9-23(32)18(12-16)13-21(29-2)24(33)30-20/h6-9,11-12,20-22,28-29,32H,4-5,10,13-14H2,1-3H3,(H,30,33)(H,35,36)/t20-,21-,22-/m0/s1
InChIKeyRYNBTJDQOOBGKZ-FKBYEOEOSA-N
MW500.57 g/mol
LogP1.28
Rot. Bonds6

About (8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid

(8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid (PubChem CID 58868859) has the molecular formula C26H33FN4O5 and a molecular weight of 500.57 g/mol. Its IUPAC name is (8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid.

Molecular Properties

Compound Name(8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
PubChem CID58868859
Molecular FormulaC26H33FN4O5
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC Name(8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid
SMILESCNCCC[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2O)-c2ccc(F)c(c2)C[C@@H](C(=O)O)N(C)C1=O
InChIInChI=1S/C26H33FN4O5/c1-28-10-4-5-20-25(34)31(3)22(26(35)36)14-17-11-15(6-8-19(17)27)16-7-9-23(32)18(12-16)13-21(29-2)24(33)30-20/h6-9,11-12,20-22,28-29,32H,4-5,10,13-14H2,1-3H3,(H,30,33)(H,35,36)/t20-,21-,22-/m0/s1
InChIKeyRYNBTJDQOOBGKZ-FKBYEOEOSA-N
XLogP1.28
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 51.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?
The IUPAC name of (8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid (CID 58868859) is (8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid.
What is the SMILES notation for (8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?
The canonical SMILES for (8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid is CNCCC[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2O)-c2ccc(F)c(c2)C[C@@H](C(=O)O)N(C)C1=O.
What is the InChIKey of (8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?
The InChIKey is RYNBTJDQOOBGKZ-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H33FN4O5/c1-28-10-4-5-20-25(34)31(3)22(26(35)36)14-17-11-15(6-8-19(17)27)16-7-9-23(32)18(12-16)13-21(29-2)24(33)30-20/h6-9,11-12,20-22,28-29,32H,4-5,10,13-14H2,1-3H3,(H,30,33)(H,35,36)/t20-,21-,22-/m0/s1.
What are the key properties of (8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid?
(8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid has a molecular weight of 500.57 g/mol, XLogP of 1.28, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11S,14S)-5-fluoro-17-hydroxy-9-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylic acid is sourced from PubChem (CID 58868859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).