[(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride

C23H31ClN4O7S2 — CID 86750112

IUPAC[(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride
SMILESCOc1cc(O)c2c(c1C)C(=O)O[C@@H](OC(=O)[C@H](C)N)CCCC(=S)N[C@H](c1nc(C)no1)CSC2.Cl
InChIInChI=1S/C23H30N4O7S2.ClH/c1-11-17(31-4)8-16(28)14-9-36-10-15(21-25-13(3)27-34-21)26-18(35)6-5-7-19(32-22(29)12(2)24)33-23(30)20(11)14;/h8,12,15,19,28H,5-7,9-10,24H2,1-4H3,(H,26,35);1H/t12-,15-,19+;/m0./s1
InChIKeyACNCJQCKPOKUDS-ROLFGBAASA-N
MW575.11 g/mol
LogP3.27
Rot. Bonds4

About [(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride

[(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride (PubChem CID 86750112) has the molecular formula C23H31ClN4O7S2 and a molecular weight of 575.11 g/mol. Its IUPAC name is [(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride.

Molecular Properties

Compound Name[(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride
PubChem CID86750112
Molecular FormulaC23H31ClN4O7S2
Molecular Weight575.11 g/mol
Exact Mass574.13
IUPAC Name[(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride
SMILESCOc1cc(O)c2c(c1C)C(=O)O[C@@H](OC(=O)[C@H](C)N)CCCC(=S)N[C@H](c1nc(C)no1)CSC2.Cl
InChIInChI=1S/C23H30N4O7S2.ClH/c1-11-17(31-4)8-16(28)14-9-36-10-15(21-25-13(3)27-34-21)26-18(35)6-5-7-19(32-22(29)12(2)24)33-23(30)20(11)14;/h8,12,15,19,28H,5-7,9-10,24H2,1-4H3,(H,26,35);1H/t12-,15-,19+;/m0./s1
InChIKeyACNCJQCKPOKUDS-ROLFGBAASA-N
XLogP3.27
TPSA159.03 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.11
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride?
The IUPAC name of [(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride (CID 86750112) is [(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride.
What is the SMILES notation for [(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride?
The canonical SMILES for [(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride is COc1cc(O)c2c(c1C)C(=O)O[C@@H](OC(=O)[C@H](C)N)CCCC(=S)N[C@H](c1nc(C)no1)CSC2.Cl.
What is the InChIKey of [(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride?
The InChIKey is ACNCJQCKPOKUDS-ROLFGBAASA-N. The full InChI is InChI=1S/C23H30N4O7S2.ClH/c1-11-17(31-4)8-16(28)14-9-36-10-15(21-25-13(3)27-34-21)26-18(35)6-5-7-19(32-22(29)12(2)24)33-23(30)20(11)14;/h8,12,15,19,28H,5-7,9-10,24H2,1-4H3,(H,26,35);1H/t12-,15-,19+;/m0./s1.
What are the key properties of [(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride?
[(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride has a molecular weight of 575.11 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,11S)-18-hydroxy-16-methoxy-15-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-13-oxo-7-sulfanylidene-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl] (2S)-2-aminopropanoate;hydrochloride is sourced from PubChem (CID 86750112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).