(6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C27H33ClN2O7 — CID 58421991

About (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 58421991) has the molecular formula C27H33ClN2O7 and a molecular weight of 533.02 g/mol. Its IUPAC name is (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 58421991
• Molecular Formula: C27H33ClN2O7
• Molecular Weight: 533.02 g/mol
• Exact Mass: 532.20
• IUPAC Name: (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: C=CCOC1/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2CC(=N/OCC(=O)N2CCCCC2)/C=C/C1
• InChI: InChI=1S/C27H33ClN2O7/c1-2-14-35-20-10-4-7-15-36-27(34)25-21(26(28)23(32)17-22(25)31)16-19(9-8-11-20)29-37-18-24(33)30-12-5-3-6-13-30/h2,4,8-10,17,20,31-32H,1,3,5-7,11-16,18H2/b9-8+,10-4+,29-19+
• InChIKey: ZWWGCPAYRVETHM-HTYKNMNASA-N
• XLogP: 4.31
• TPSA: 117.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.02
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The IUPAC name of (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 58421991) is (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

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

The canonical SMILES for (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is C=CCOC1/C=C/CCOC(=O)c2c(O)cc(O)c(Cl)c2CC(=N/OCC(=O)N2CCCCC2)/C=C/C1.

What is the InChIKey of (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The InChIKey is ZWWGCPAYRVETHM-HTYKNMNASA-N. The full InChI is InChI=1S/C27H33ClN2O7/c1-2-14-35-20-10-4-7-15-36-27(34)25-21(26(28)23(32)17-22(25)31)16-19(9-8-11-20)29-37-18-24(33)30-12-5-3-6-13-30/h2,4,8-10,17,20,31-32H,1,3,5-7,11-16,18H2/b9-8+,10-4+,29-19+.

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

(6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 533.02 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E,12Z)-15-chloro-16,18-dihydroxy-12-(2-oxo-2-piperidin-1-ylethoxy)imino-8-prop-2-enoxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 58421991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).