(6E,10E)-15-chloro-16,18-dihydroxy-12-imino-8-methyl-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C21H26ClNO4 — CID 138492073

About (6E,10E)-15-chloro-16,18-dihydroxy-12-imino-8-methyl-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E)-15-chloro-16,18-dihydroxy-12-imino-8-methyl-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 138492073) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is (6E,10E)-15-chloro-16,18-dihydroxy-12-imino-8-methyl-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (6E,10E)-15-chloro-16,18-dihydroxy-12-imino-8-methyl-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 138492073
• Molecular Formula: C21H26ClNO4
• Molecular Weight: 391.90 g/mol
• Exact Mass: 391.16
• IUPAC Name: (6E,10E)-15-chloro-16,18-dihydroxy-12-imino-8-methyl-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: [H]/N=C1\C=C\CC(C)/C=C/CC(CCC)OC(=O)c2c(O)cc(O)c(Cl)c2C1
• InChI: InChI=1S/C21H26ClNO4/c1-3-6-15-10-5-8-13(2)7-4-9-14(23)11-16-19(21(26)27-15)17(24)12-18(25)20(16)22/h4-5,8-9,12-13,15,23-25H,3,6-7,10-11H2,1-2H3/b8-5+,9-4+,23-14+
• InChIKey: WDALZXQVGXWKLD-ZAHCQBOQSA-N
• XLogP: 5.18
• TPSA: 90.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.90
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 (6E,10E)-15-chloro-16,18-dihydroxy-12-imino-8-methyl-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The IUPAC name of (6E,10E)-15-chloro-16,18-dihydroxy-12-imino-8-methyl-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 138492073) is (6E,10E)-15-chloro-16,18-dihydroxy-12-imino-8-methyl-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

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

The canonical SMILES for (6E,10E)-15-chloro-16,18-dihydroxy-12-imino-8-methyl-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is [H]/N=C1\C=C\CC(C)/C=C/CC(CCC)OC(=O)c2c(O)cc(O)c(Cl)c2C1.

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

The InChIKey is WDALZXQVGXWKLD-ZAHCQBOQSA-N. The full InChI is InChI=1S/C21H26ClNO4/c1-3-6-15-10-5-8-13(2)7-4-9-14(23)11-16-19(21(26)27-15)17(24)12-18(25)20(16)22/h4-5,8-9,12-13,15,23-25H,3,6-7,10-11H2,1-2H3/b8-5+,9-4+,23-14+.

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

(6E,10E)-15-chloro-16,18-dihydroxy-12-imino-8-methyl-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 391.90 g/mol, XLogP of 5.18, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E)-15-chloro-16,18-dihydroxy-12-imino-8-methyl-4-propyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 138492073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).