[(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

C38H55N3O17 — CID 161039147

About [(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate

[(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (PubChem CID 161039147) has the molecular formula C38H55N3O17 and a molecular weight of 825.86 g/mol. Its IUPAC name is [(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• PubChem CID: 161039147
• Molecular Formula: C38H55N3O17
• Molecular Weight: 825.86 g/mol
• Exact Mass: 825.35
• IUPAC Name: [(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
• SMILES: CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC(=O)[C@@H]1C.COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](C)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1O
• InChI: InChI=1S/C20H26N2O9.C18H29NO8/c1-9(2)18(25)31-16-10(3)19(26)29-8-12(20(27)30-11(16)4)22-17(24)14-15(23)13(28-5)6-7-21-14;1-9(2)14(20)26-13-10(3)15(21)24-8-12(16(22)25-11(13)4)19-17(23)27-18(5,6)7/h6-7,9-12,16,23H,8H2,1-5H3,(H,22,24);9-13H,8H2,1-7H3,(H,19,23)/t10-,11+,12+,16-;10-,11+,12+,13-/m11/s1
• InChIKey: UAQQEXMCRJGRMX-HPSFLNBJSA-N
• XLogP: 2.16
• TPSA: 267.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.86
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The IUPAC name of [(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate (CID 161039147) is [(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate.

What is the SMILES notation for [(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The canonical SMILES for [(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC(=O)[C@@H]1C.COc1ccnc(C(=O)N[C@H]2COC(=O)[C@H](C)[C@@H](OC(=O)C(C)C)[C@H](C)OC2=O)c1O.

What is the InChIKey of [(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

The InChIKey is UAQQEXMCRJGRMX-HPSFLNBJSA-N. The full InChI is InChI=1S/C20H26N2O9.C18H29NO8/c1-9(2)18(25)31-16-10(3)19(26)29-8-12(20(27)30-11(16)4)22-17(24)14-15(23)13(28-5)6-7-21-14;1-9(2)14(20)26-13-10(3)15(21)24-8-12(16(22)25-11(13)4)19-17(23)27-18(5,6)7/h6-7,9-12,16,23H,8H2,1-5H3,(H,22,24);9-13H,8H2,1-7H3,(H,19,23)/t10-,11+,12+,16-;10-,11+,12+,13-/m11/s1.

What are the key properties of [(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate?

[(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate has a molecular weight of 825.86 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6S,7R,8R)-6,8-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate;[(3S,6S,7R,8R)-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6,8-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 161039147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).