[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate

C25H28FN3O8S — CID 87667385

IUPAC[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate
SMILESCC[C@@]1(OS(C)(=O)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.O.O
InChIInChI=1S/C25H24FN3O6S.2H2O/c1-4-25(35-36(3,32)33)15-7-19-22-13(9-29(19)23(30)14(15)10-34-24(25)31)20-17(27)6-5-12-11(2)16(26)8-18(28-22)21(12)20;;/h7-8,17H,4-6,9-10,27H2,1-3H3;2*1H2/t17-,25-;;/m0../s1
InChIKeyRYEKKABTPVXGKC-AKQPHJFYSA-N
MW549.58 g/mol
LogP0.81
Rot. Bonds3

About [(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate

[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate (PubChem CID 87667385) has the molecular formula C25H28FN3O8S and a molecular weight of 549.58 g/mol. Its IUPAC name is [(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate.

Molecular Properties

Compound Name[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate
PubChem CID87667385
Molecular FormulaC25H28FN3O8S
Molecular Weight549.58 g/mol
Exact Mass549.16
IUPAC Name[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate
SMILESCC[C@@]1(OS(C)(=O)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.O.O
InChIInChI=1S/C25H24FN3O6S.2H2O/c1-4-25(35-36(3,32)33)15-7-19-22-13(9-29(19)23(30)14(15)10-34-24(25)31)20-17(27)6-5-12-11(2)16(26)8-18(28-22)21(12)20;;/h7-8,17H,4-6,9-10,27H2,1-3H3;2*1H2/t17-,25-;;/m0../s1
InChIKeyRYEKKABTPVXGKC-AKQPHJFYSA-N
XLogP0.81
TPSA193.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate?
The IUPAC name of [(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate (CID 87667385) is [(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate.
What is the SMILES notation for [(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate?
The canonical SMILES for [(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate is CC[C@@]1(OS(C)(=O)=O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3.O.O.
What is the InChIKey of [(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate?
The InChIKey is RYEKKABTPVXGKC-AKQPHJFYSA-N. The full InChI is InChI=1S/C25H24FN3O6S.2H2O/c1-4-25(35-36(3,32)33)15-7-19-22-13(9-29(19)23(30)14(15)10-34-24(25)31)20-17(27)6-5-12-11(2)16(26)8-18(28-22)21(12)20;;/h7-8,17H,4-6,9-10,27H2,1-3H3;2*1H2/t17-,25-;;/m0../s1.
What are the key properties of [(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate?
[(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate has a molecular weight of 549.58 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S,23S)-23-amino-10-ethyl-18-fluoro-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-10-yl] methanesulfonate;dihydrate is sourced from PubChem (CID 87667385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).