(4R,6E,8S,10E)-8-amino-16,18-dihydroxy-12-imino-4-methyl-15-[1-(2-oxo-2-piperidin-1-ylethoxy)propan-2-yl]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C28H39N3O6 — CID 129281375

About (4R,6E,8S,10E)-8-amino-16,18-dihydroxy-12-imino-4-methyl-15-[1-(2-oxo-2-piperidin-1-ylethoxy)propan-2-yl]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(4R,6E,8S,10E)-8-amino-16,18-dihydroxy-12-imino-4-methyl-15-[1-(2-oxo-2-piperidin-1-ylethoxy)propan-2-yl]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 129281375) has the molecular formula C28H39N3O6 and a molecular weight of 513.64 g/mol. Its IUPAC name is (4R,6E,8S,10E)-8-amino-16,18-dihydroxy-12-imino-4-methyl-15-[1-(2-oxo-2-piperidin-1-ylethoxy)propan-2-yl]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (4R,6E,8S,10E)-8-amino-16,18-dihydroxy-12-imino-4-methyl-15-[1-(2-oxo-2-piperidin-1-ylethoxy)propan-2-yl]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 129281375
• Molecular Formula: C28H39N3O6
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.28
• IUPAC Name: (4R,6E,8S,10E)-8-amino-16,18-dihydroxy-12-imino-4-methyl-15-[1-(2-oxo-2-piperidin-1-ylethoxy)propan-2-yl]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: [H]/N=C1\C=C\C[C@H](N)/C=C/C[C@@H](C)OC(=O)c2c(O)cc(O)c(C(C)COCC(=O)N3CCCCC3)c2C1
• InChI: InChI=1S/C28H39N3O6/c1-18(16-36-17-25(34)31-12-4-3-5-13-31)26-22-14-21(30)11-7-10-20(29)9-6-8-19(2)37-28(35)27(22)24(33)15-23(26)32/h6-7,9,11,15,18-20,30,32-33H,3-5,8,10,12-14,16-17,29H2,1-2H3/b9-6+,11-7+,30-21+/t18?,19-,20-/m1/s1
• InChIKey: PZYQTTMJNGIHHP-IQTHALQWSA-N
• XLogP: 3.57
• TPSA: 146.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,6E,8S,10E)-8-amino-16,18-dihydroxy-12-imino-4-methyl-15-[1-(2-oxo-2-piperidin-1-ylethoxy)propan-2-yl]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The IUPAC name of (4R,6E,8S,10E)-8-amino-16,18-dihydroxy-12-imino-4-methyl-15-[1-(2-oxo-2-piperidin-1-ylethoxy)propan-2-yl]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 129281375) is (4R,6E,8S,10E)-8-amino-16,18-dihydroxy-12-imino-4-methyl-15-[1-(2-oxo-2-piperidin-1-ylethoxy)propan-2-yl]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

What is the SMILES notation for (4R,6E,8S,10E)-8-amino-16,18-dihydroxy-12-imino-4-methyl-15-[1-(2-oxo-2-piperidin-1-ylethoxy)propan-2-yl]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The canonical SMILES for (4R,6E,8S,10E)-8-amino-16,18-dihydroxy-12-imino-4-methyl-15-[1-(2-oxo-2-piperidin-1-ylethoxy)propan-2-yl]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is [H]/N=C1\C=C\C[C@H](N)/C=C/C[C@@H](C)OC(=O)c2c(O)cc(O)c(C(C)COCC(=O)N3CCCCC3)c2C1.

What is the InChIKey of (4R,6E,8S,10E)-8-amino-16,18-dihydroxy-12-imino-4-methyl-15-[1-(2-oxo-2-piperidin-1-ylethoxy)propan-2-yl]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The InChIKey is PZYQTTMJNGIHHP-IQTHALQWSA-N. The full InChI is InChI=1S/C28H39N3O6/c1-18(16-36-17-25(34)31-12-4-3-5-13-31)26-22-14-21(30)11-7-10-20(29)9-6-8-19(2)37-28(35)27(22)24(33)15-23(26)32/h6-7,9,11,15,18-20,30,32-33H,3-5,8,10,12-14,16-17,29H2,1-2H3/b9-6+,11-7+,30-21+/t18?,19-,20-/m1/s1.

What are the key properties of (4R,6E,8S,10E)-8-amino-16,18-dihydroxy-12-imino-4-methyl-15-[1-(2-oxo-2-piperidin-1-ylethoxy)propan-2-yl]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

(4R,6E,8S,10E)-8-amino-16,18-dihydroxy-12-imino-4-methyl-15-[1-(2-oxo-2-piperidin-1-ylethoxy)propan-2-yl]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 513.64 g/mol, XLogP of 3.57, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6E,8S,10E)-8-amino-16,18-dihydroxy-12-imino-4-methyl-15-[1-(2-oxo-2-piperidin-1-ylethoxy)propan-2-yl]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 129281375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).