methyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate

C18H23NO6S2 — CID 11384414

IUPACmethyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCC(=S)N1
InChIInChI=1S/C18H23NO6S2/c1-10-14(23-2)7-13(20)11-8-27-9-12(17(21)24-3)19-15(26)5-4-6-25-18(22)16(10)11/h7,12,20H,4-6,8-9H2,1-3H3,(H,19,26)/t12-/m0/s1
InChIKeyFLYVCGVCHQQJQY-LBPRGKRZSA-N
MW413.52 g/mol
LogP2.35
Rot. Bonds2

About methyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate

methyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate (PubChem CID 11384414) has the molecular formula C18H23NO6S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is methyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate
PubChem CID11384414
Molecular FormulaC18H23NO6S2
Molecular Weight413.52 g/mol
Exact Mass413.10
IUPAC Namemethyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate
SMILESCOC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCC(=S)N1
InChIInChI=1S/C18H23NO6S2/c1-10-14(23-2)7-13(20)11-8-27-9-12(17(21)24-3)19-15(26)5-4-6-25-18(22)16(10)11/h7,12,20H,4-6,8-9H2,1-3H3,(H,19,26)/t12-/m0/s1
InChIKeyFLYVCGVCHQQJQY-LBPRGKRZSA-N
XLogP2.35
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate?
The IUPAC name of methyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate (CID 11384414) is methyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate.
What is the SMILES notation for methyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate?
The canonical SMILES for methyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate is COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCC(=S)N1.
What is the InChIKey of methyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate?
The InChIKey is FLYVCGVCHQQJQY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23NO6S2/c1-10-14(23-2)7-13(20)11-8-27-9-12(17(21)24-3)19-15(26)5-4-6-25-18(22)16(10)11/h7,12,20H,4-6,8-9H2,1-3H3,(H,19,26)/t12-/m0/s1.
What are the key properties of methyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate?
methyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-17-hydroxy-15-methoxy-14-methyl-12-oxo-7-sulfanylidene-11-oxa-3-thia-6-azabicyclo[11.4.0]heptadeca-1(13),14,16-triene-5-carboxylate is sourced from PubChem (CID 11384414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).