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

C26H33ClN2O6 — CID 123229455

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

(4R,10E,12Z)-15-chloro-16,18-dihydroxy-4,8-dimethyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one (PubChem CID 123229455) has the molecular formula C26H33ClN2O6 and a molecular weight of 505.01 g/mol. Its IUPAC name is (4R,10E,12Z)-15-chloro-16,18-dihydroxy-4,8-dimethyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one.

Molecular Properties

• Compound Name: (4R,10E,12Z)-15-chloro-16,18-dihydroxy-4,8-dimethyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
• PubChem CID: 123229455
• Molecular Formula: C26H33ClN2O6
• Molecular Weight: 505.01 g/mol
• Exact Mass: 504.20
• IUPAC Name: (4R,10E,12Z)-15-chloro-16,18-dihydroxy-4,8-dimethyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
• SMILES: CC1C=CC[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2/C=C(NOCC(=O)N2CCCCC2)/C=C/C1
• InChI: InChI=1S/C26H33ClN2O6/c1-17-8-6-10-18(2)35-26(33)24-20(25(27)22(31)15-21(24)30)14-19(11-7-9-17)28-34-16-23(32)29-12-4-3-5-13-29/h6-8,11,14-15,17-18,28,30-31H,3-5,9-10,12-13,16H2,1-2H3/b8-6?,11-7+,19-14-/t17?,18-/m1/s1
• InChIKey: XHCGVDSFACSUIT-NMUAUQCESA-N
• XLogP: 4.71
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.01
LogP ≤ 5	4.71
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 (4R,10E,12Z)-15-chloro-16,18-dihydroxy-4,8-dimethyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?

The IUPAC name of (4R,10E,12Z)-15-chloro-16,18-dihydroxy-4,8-dimethyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one (CID 123229455) is (4R,10E,12Z)-15-chloro-16,18-dihydroxy-4,8-dimethyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one.

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

The canonical SMILES for (4R,10E,12Z)-15-chloro-16,18-dihydroxy-4,8-dimethyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one is CC1C=CC[C@@H](C)OC(=O)c2c(O)cc(O)c(Cl)c2/C=C(NOCC(=O)N2CCCCC2)/C=C/C1.

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

The InChIKey is XHCGVDSFACSUIT-NMUAUQCESA-N. The full InChI is InChI=1S/C26H33ClN2O6/c1-17-8-6-10-18(2)35-26(33)24-20(25(27)22(31)15-21(24)30)14-19(11-7-9-17)28-34-16-23(32)29-12-4-3-5-13-29/h6-8,11,14-15,17-18,28,30-31H,3-5,9-10,12-13,16H2,1-2H3/b8-6?,11-7+,19-14-/t17?,18-/m1/s1.

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

(4R,10E,12Z)-15-chloro-16,18-dihydroxy-4,8-dimethyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one has a molecular weight of 505.01 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,10E,12Z)-15-chloro-16,18-dihydroxy-4,8-dimethyl-12-[(2-oxo-2-piperidin-1-ylethoxy)amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one is sourced from PubChem (CID 123229455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).