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

C19H25N3O8S — CID 67918353

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

(5R,8S)-14,16-dihydroxy-13-methyl-8-[3-(methylamino)propanoylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid (PubChem CID 67918353) has the molecular formula C19H25N3O8S and a molecular weight of 455.49 g/mol. Its IUPAC name is (5R,8S)-14,16-dihydroxy-13-methyl-8-[3-(methylamino)propanoylamino]-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)-14,16-dihydroxy-13-methyl-8-[3-(methylamino)propanoylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid
• PubChem CID: 67918353
• Molecular Formula: C19H25N3O8S
• Molecular Weight: 455.49 g/mol
• Exact Mass: 455.14
• IUPAC Name: (5R,8S)-14,16-dihydroxy-13-methyl-8-[3-(methylamino)propanoylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid
• SMILES: CNCCC(=O)N[C@H]1COC(=O)c2c(C)c(O)cc(O)c2CSC[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C19H25N3O8S/c1-9-13(23)5-14(24)10-7-31-8-12(18(27)28)22-17(26)11(6-30-19(29)16(9)10)21-15(25)3-4-20-2/h5,11-12,20,23-24H,3-4,6-8H2,1-2H3,(H,21,25)(H,22,26)(H,27,28)/t11-,12-/m0/s1
• InChIKey: XGEZTTFIBCZOHS-RYUDHWBXSA-N
• XLogP: -0.53
• TPSA: 174.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.49
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-14,16-dihydroxy-13-methyl-8-[3-(methylamino)propanoylamino]-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)-14,16-dihydroxy-13-methyl-8-[3-(methylamino)propanoylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid (CID 67918353) is (5R,8S)-14,16-dihydroxy-13-methyl-8-[3-(methylamino)propanoylamino]-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)-14,16-dihydroxy-13-methyl-8-[3-(methylamino)propanoylamino]-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)-14,16-dihydroxy-13-methyl-8-[3-(methylamino)propanoylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid is CNCCC(=O)N[C@H]1COC(=O)c2c(C)c(O)cc(O)c2CSC[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (5R,8S)-14,16-dihydroxy-13-methyl-8-[3-(methylamino)propanoylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid?

The InChIKey is XGEZTTFIBCZOHS-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H25N3O8S/c1-9-13(23)5-14(24)10-7-31-8-12(18(27)28)22-17(26)11(6-30-19(29)16(9)10)21-15(25)3-4-20-2/h5,11-12,20,23-24H,3-4,6-8H2,1-2H3,(H,21,25)(H,22,26)(H,27,28)/t11-,12-/m0/s1.

What are the key properties of (5R,8S)-14,16-dihydroxy-13-methyl-8-[3-(methylamino)propanoylamino]-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylic acid?

(5R,8S)-14,16-dihydroxy-13-methyl-8-[3-(methylamino)propanoylamino]-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 455.49 g/mol, XLogP of -0.53, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S)-14,16-dihydroxy-13-methyl-8-[3-(methylamino)propanoylamino]-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 67918353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).