(10E,12Z)-15-chloro-16,18-dihydroxy-8-methyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one

C28H37ClN2O6 — CID 123497777

About (10E,12Z)-15-chloro-16,18-dihydroxy-8-methyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one

(10E,12Z)-15-chloro-16,18-dihydroxy-8-methyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one (PubChem CID 123497777) has the molecular formula C28H37ClN2O6 and a molecular weight of 533.07 g/mol. Its IUPAC name is (10E,12Z)-15-chloro-16,18-dihydroxy-8-methyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one.

Molecular Properties

• Compound Name: (10E,12Z)-15-chloro-16,18-dihydroxy-8-methyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
• PubChem CID: 123497777
• Molecular Formula: C28H37ClN2O6
• Molecular Weight: 533.07 g/mol
• Exact Mass: 532.23
• IUPAC Name: (10E,12Z)-15-chloro-16,18-dihydroxy-8-methyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
• SMILES: CCCC1CC=CC(C)C/C=C/C(NOCC(=O)N2CCCCC2)=C/c2c(Cl)c(O)cc(O)c2C(=O)O1
• InChI: InChI=1S/C28H37ClN2O6/c1-3-9-21-13-8-11-19(2)10-7-12-20(30-36-18-25(34)31-14-5-4-6-15-31)16-22-26(28(35)37-21)23(32)17-24(33)27(22)29/h7-8,11-12,16-17,19,21,30,32-33H,3-6,9-10,13-15,18H2,1-2H3/b11-8?,12-7+,20-16-
• InChIKey: SPPWXLXMHCVGCK-NUWUZMQDSA-N
• XLogP: 5.49
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.07
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10E,12Z)-15-chloro-16,18-dihydroxy-8-methyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?

The IUPAC name of (10E,12Z)-15-chloro-16,18-dihydroxy-8-methyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one (CID 123497777) is (10E,12Z)-15-chloro-16,18-dihydroxy-8-methyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one.

What is the SMILES notation for (10E,12Z)-15-chloro-16,18-dihydroxy-8-methyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?

The canonical SMILES for (10E,12Z)-15-chloro-16,18-dihydroxy-8-methyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one is CCCC1CC=CC(C)C/C=C/C(NOCC(=O)N2CCCCC2)=C/c2c(Cl)c(O)cc(O)c2C(=O)O1.

What is the InChIKey of (10E,12Z)-15-chloro-16,18-dihydroxy-8-methyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?

The InChIKey is SPPWXLXMHCVGCK-NUWUZMQDSA-N. The full InChI is InChI=1S/C28H37ClN2O6/c1-3-9-21-13-8-11-19(2)10-7-12-20(30-36-18-25(34)31-14-5-4-6-15-31)16-22-26(28(35)37-21)23(32)17-24(33)27(22)29/h7-8,11-12,16-17,19,21,30,32-33H,3-6,9-10,13-15,18H2,1-2H3/b11-8?,12-7+,20-16-.

What are the key properties of (10E,12Z)-15-chloro-16,18-dihydroxy-8-methyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?

(10E,12Z)-15-chloro-16,18-dihydroxy-8-methyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one has a molecular weight of 533.07 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10E,12Z)-15-chloro-16,18-dihydroxy-8-methyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one is sourced from PubChem (CID 123497777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).