(5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide

C27H42N2O5S2Si — CID 54148679

About (5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide

(5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide (PubChem CID 54148679) has the molecular formula C27H42N2O5S2Si and a molecular weight of 566.86 g/mol. Its IUPAC name is (5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide.

Molecular Properties

• Compound Name: (5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide
• PubChem CID: 54148679
• Molecular Formula: C27H42N2O5S2Si
• Molecular Weight: 566.86 g/mol
• Exact Mass: 566.23
• IUPAC Name: (5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide
• SMILES: C=CCNC(=S)[C@H]1CSCc2c(O[Si](C)(C)C(C)(C)C)cc(OC)c(C)c2C(=O)OCCCCC(=O)N1
• InChI: InChI=1S/C27H42N2O5S2Si/c1-9-13-28-25(35)20-17-36-16-19-22(34-37(7,8)27(3,4)5)15-21(32-6)18(2)24(19)26(31)33-14-11-10-12-23(30)29-20/h9,15,20H,1,10-14,16-17H2,2-8H3,(H,28,35)(H,29,30)/t20-/m1/s1
• InChIKey: OGEPIQQTVADWQF-HXUWFJFHSA-N
• XLogP: 5.55
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.86
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide?

The IUPAC name of (5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide (CID 54148679) is (5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide.

What is the SMILES notation for (5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide?

The canonical SMILES for (5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide is C=CCNC(=S)[C@H]1CSCc2c(O[Si](C)(C)C(C)(C)C)cc(OC)c(C)c2C(=O)OCCCCC(=O)N1.

What is the InChIKey of (5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide?

The InChIKey is OGEPIQQTVADWQF-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H42N2O5S2Si/c1-9-13-28-25(35)20-17-36-16-19-22(34-37(7,8)27(3,4)5)15-21(32-6)18(2)24(19)26(31)33-14-11-10-12-23(30)29-20/h9,15,20H,1,10-14,16-17H2,2-8H3,(H,28,35)(H,29,30)/t20-/m1/s1.

What are the key properties of (5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide?

(5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide has a molecular weight of 566.86 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-18-[tert-butyl(dimethyl)silyl]oxy-16-methoxy-15-methyl-7,13-dioxo-N-prop-2-enyl-12-oxa-3-thia-6-azabicyclo[12.4.0]octadeca-1(18),14,16-triene-5-carbothioamide is sourced from PubChem (CID 54148679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).