(5R,8S)-8-(ethanethioylamino)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid

C18H22N2O7S2 — CID 22850748

IUPAC(5R,8S)-8-(ethanethioylamino)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
SMILESCOc1cc(O)c2c(c1C)C(=O)OC[C@H](NC(C)=S)C(=O)N[C@H](C(=O)O)CSC2
InChIInChI=1S/C18H22N2O7S2/c1-8-14(26-3)4-13(21)10-6-29-7-12(17(23)24)20-16(22)11(19-9(2)28)5-27-18(25)15(8)10/h4,11-12,21H,5-7H2,1-3H3,(H,19,28)(H,20,22)(H,23,24)/t11-,12-/m0/s1
InChIKeyKIFRHRKJSHBZFW-RYUDHWBXSA-N
MW442.52 g/mol
LogP0.99
Rot. Bonds3

About (5R,8S)-8-(ethanethioylamino)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid

(5R,8S)-8-(ethanethioylamino)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid (PubChem CID 22850748) has the molecular formula C18H22N2O7S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is (5R,8S)-8-(ethanethioylamino)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid.

Molecular Properties

Compound Name(5R,8S)-8-(ethanethioylamino)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
PubChem CID22850748
Molecular FormulaC18H22N2O7S2
Molecular Weight442.52 g/mol
Exact Mass442.09
IUPAC Name(5R,8S)-8-(ethanethioylamino)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid
SMILESCOc1cc(O)c2c(c1C)C(=O)OC[C@H](NC(C)=S)C(=O)N[C@H](C(=O)O)CSC2
InChIInChI=1S/C18H22N2O7S2/c1-8-14(26-3)4-13(21)10-6-29-7-12(17(23)24)20-16(22)11(19-9(2)28)5-27-18(25)15(8)10/h4,11-12,21H,5-7H2,1-3H3,(H,19,28)(H,20,22)(H,23,24)/t11-,12-/m0/s1
InChIKeyKIFRHRKJSHBZFW-RYUDHWBXSA-N
XLogP0.99
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-(ethanethioylamino)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
The IUPAC name of (5R,8S)-8-(ethanethioylamino)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid (CID 22850748) is (5R,8S)-8-(ethanethioylamino)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid.
What is the SMILES notation for (5R,8S)-8-(ethanethioylamino)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
The canonical SMILES for (5R,8S)-8-(ethanethioylamino)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid is COc1cc(O)c2c(c1C)C(=O)OC[C@H](NC(C)=S)C(=O)N[C@H](C(=O)O)CSC2.
What is the InChIKey of (5R,8S)-8-(ethanethioylamino)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
The InChIKey is KIFRHRKJSHBZFW-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H22N2O7S2/c1-8-14(26-3)4-13(21)10-6-29-7-12(17(23)24)20-16(22)11(19-9(2)28)5-27-18(25)15(8)10/h4,11-12,21H,5-7H2,1-3H3,(H,19,28)(H,20,22)(H,23,24)/t11-,12-/m0/s1.
What are the key properties of (5R,8S)-8-(ethanethioylamino)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid?
(5R,8S)-8-(ethanethioylamino)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid has a molecular weight of 442.52 g/mol, XLogP of 0.99, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-(ethanethioylamino)-16-hydroxy-14-methoxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxylic acid is sourced from PubChem (CID 22850748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).