(4R,5S,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,5-dimethyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C26H28ClNO5 — CID 59578173

About (4R,5S,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,5-dimethyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(4R,5S,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,5-dimethyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 59578173) has the molecular formula C26H28ClNO5 and a molecular weight of 469.97 g/mol. Its IUPAC name is (4R,5S,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,5-dimethyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (4R,5S,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,5-dimethyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 59578173
• Molecular Formula: C26H28ClNO5
• Molecular Weight: 469.97 g/mol
• Exact Mass: 469.17
• IUPAC Name: (4R,5S,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,5-dimethyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: C[C@H]1/C=C/CC/C=C/C(=N\OCc2ccccc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O[C@@H]1C
• InChI: InChI=1S/C26H28ClNO5/c1-17-10-6-3-4-9-13-20(28-32-16-19-11-7-5-8-12-19)14-21-24(26(31)33-18(17)2)22(29)15-23(30)25(21)27/h5-13,15,17-18,29-30H,3-4,14,16H2,1-2H3/b10-6+,13-9+,28-20+/t17-,18+/m0/s1
• InChIKey: ROLHJIZLIIVOGW-OVRFQYJESA-N
• XLogP: 5.95
• TPSA: 88.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.97
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (4R,5S,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,5-dimethyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The IUPAC name of (4R,5S,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,5-dimethyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 59578173) is (4R,5S,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,5-dimethyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

What is the SMILES notation for (4R,5S,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,5-dimethyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The canonical SMILES for (4R,5S,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,5-dimethyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is C[C@H]1/C=C/CC/C=C/C(=N\OCc2ccccc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O[C@@H]1C.

What is the InChIKey of (4R,5S,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,5-dimethyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The InChIKey is ROLHJIZLIIVOGW-OVRFQYJESA-N. The full InChI is InChI=1S/C26H28ClNO5/c1-17-10-6-3-4-9-13-20(28-32-16-19-11-7-5-8-12-19)14-21-24(26(31)33-18(17)2)22(29)15-23(30)25(21)27/h5-13,15,17-18,29-30H,3-4,14,16H2,1-2H3/b10-6+,13-9+,28-20+/t17-,18+/m0/s1.

What are the key properties of (4R,5S,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,5-dimethyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

(4R,5S,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,5-dimethyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 469.97 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6E,10E,12Z)-15-chloro-16,18-dihydroxy-4,5-dimethyl-12-phenylmethoxyimino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 59578173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).