methyl (5R,8R)-14,16-dihydroxy-8-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate

C24H33N3O11S — CID 15977531

About methyl (5R,8R)-14,16-dihydroxy-8-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate

methyl (5R,8R)-14,16-dihydroxy-8-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate (PubChem CID 15977531) has the molecular formula C24H33N3O11S and a molecular weight of 571.61 g/mol. Its IUPAC name is methyl (5R,8R)-14,16-dihydroxy-8-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate.

Molecular Properties

• Compound Name: methyl (5R,8R)-14,16-dihydroxy-8-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
• PubChem CID: 15977531
• Molecular Formula: C24H33N3O11S
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.18
• IUPAC Name: methyl (5R,8R)-14,16-dihydroxy-8-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate
• SMILES: COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C(=O)N1
• InChI: InChI=1S/C24H33N3O11S/c1-11-16(29)6-17(30)12-9-39-10-15(21(33)36-5)26-20(32)14(8-37-22(34)18(11)12)25-19(31)13(7-28)27-23(35)38-24(2,3)4/h6,13-15,28-30H,7-10H2,1-5H3,(H,25,31)(H,26,32)(H,27,35)/t13-,14-,15+/m1/s1
• InChIKey: MVPVWLIXZFPPOP-KFWWJZLASA-N
• XLogP: -0.16
• TPSA: 209.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (5R,8R)-14,16-dihydroxy-8-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?

The IUPAC name of methyl (5R,8R)-14,16-dihydroxy-8-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate (CID 15977531) is methyl (5R,8R)-14,16-dihydroxy-8-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate.

What is the SMILES notation for methyl (5R,8R)-14,16-dihydroxy-8-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?

The canonical SMILES for methyl (5R,8R)-14,16-dihydroxy-8-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate is COC(=O)[C@@H]1CSCc2c(O)cc(O)c(C)c2C(=O)OC[C@@H](NC(=O)[C@@H](CO)NC(=O)OC(C)(C)C)C(=O)N1.

What is the InChIKey of methyl (5R,8R)-14,16-dihydroxy-8-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?

The InChIKey is MVPVWLIXZFPPOP-KFWWJZLASA-N. The full InChI is InChI=1S/C24H33N3O11S/c1-11-16(29)6-17(30)12-9-39-10-15(21(33)36-5)26-20(32)14(8-37-22(34)18(11)12)25-19(31)13(7-28)27-23(35)38-24(2,3)4/h6,13-15,28-30H,7-10H2,1-5H3,(H,25,31)(H,26,32)(H,27,35)/t13-,14-,15+/m1/s1.

What are the key properties of methyl (5R,8R)-14,16-dihydroxy-8-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate?

methyl (5R,8R)-14,16-dihydroxy-8-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate has a molecular weight of 571.61 g/mol, XLogP of -0.16, 5 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R,8R)-14,16-dihydroxy-8-[[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carboxylate is sourced from PubChem (CID 15977531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).