(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid

C23H36N2O7SSi — CID 22850822

IUPAC(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid
SMILESCN[C@H]1COC(=O)c2c(C)c(OC)cc(O[Si](C)(C)C(C)(C)C)c2CSC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C23H36N2O7SSi/c1-13-17(30-6)9-18(32-34(7,8)23(2,3)4)14-11-33-12-16(21(27)28)25-20(26)15(24-5)10-31-22(29)19(13)14/h9,15-16,24H,10-12H2,1-8H3,(H,25,26)(H,27,28)/t15-,16-/m0/s1
InChIKeyWQGRGRJROUEGLE-HOTGVXAUSA-N
MW512.70 g/mol
LogP2.95
Rot. Bonds5

About (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid

(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid (PubChem CID 22850822) has the molecular formula C23H36N2O7SSi and a molecular weight of 512.70 g/mol. Its IUPAC name is (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid.

Molecular Properties

Compound Name(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid
PubChem CID22850822
Molecular FormulaC23H36N2O7SSi
Molecular Weight512.70 g/mol
Exact Mass512.20
IUPAC Name(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid
SMILESCN[C@H]1COC(=O)c2c(C)c(OC)cc(O[Si](C)(C)C(C)(C)C)c2CSC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C23H36N2O7SSi/c1-13-17(30-6)9-18(32-34(7,8)23(2,3)4)14-11-33-12-16(21(27)28)25-20(26)15(24-5)10-31-22(29)19(13)14/h9,15-16,24H,10-12H2,1-8H3,(H,25,26)(H,27,28)/t15-,16-/m0/s1
InChIKeyWQGRGRJROUEGLE-HOTGVXAUSA-N
XLogP2.95
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid?
The IUPAC name of (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid (CID 22850822) is (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid.
What is the SMILES notation for (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid?
The canonical SMILES for (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid is CN[C@H]1COC(=O)c2c(C)c(OC)cc(O[Si](C)(C)C(C)(C)C)c2CSC[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid?
The InChIKey is WQGRGRJROUEGLE-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H36N2O7SSi/c1-13-17(30-6)9-18(32-34(7,8)23(2,3)4)14-11-33-12-16(21(27)28)25-20(26)15(24-5)10-31-22(29)19(13)14/h9,15-16,24H,10-12H2,1-8H3,(H,25,26)(H,27,28)/t15-,16-/m0/s1.
What are the key properties of (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid?
(5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid has a molecular weight of 512.70 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-16-[tert-butyl(dimethyl)silyl]oxy-14-methoxy-13-methyl-8-(methylamino)-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid is sourced from PubChem (CID 22850822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).