(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-11,12,19-trichloro-17-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C24H28Cl3FO5 — CID 70569109

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-11,12,19-trichloro-17-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-11,12,19-trichloro-17-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 70569109) has the molecular formula C24H28Cl3FO5 and a molecular weight of 521.84 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-11,12,19-trichloro-17-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-11,12,19-trichloro-17-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 70569109
• Molecular Formula: C24H28Cl3FO5
• Molecular Weight: 521.84 g/mol
• Exact Mass: 520.10
• IUPAC Name: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-11,12,19-trichloro-17-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](Cl)C4=C(F)C(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@](O)(Cl)C[C@@]12C
• InChI: InChI=1S/C24H28Cl3FO5/c1-11(29)23-16(32-19(2,3)33-23)9-12-13-8-14(25)17-18(28)15(30)6-7-20(17,4)24(13,27)22(26,31)10-21(12,23)5/h6-7,12-14,16,31H,8-10H2,1-5H3/t12-,13-,14-,16+,20-,21-,22+,23+,24+/m0/s1
• InChIKey: SKUJHKCQNWZAFY-CYQSVBNFSA-N
• XLogP: 4.80
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.84
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-11,12,19-trichloro-17-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-11,12,19-trichloro-17-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 70569109) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-11,12,19-trichloro-17-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-11,12,19-trichloro-17-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-11,12,19-trichloro-17-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](Cl)C4=C(F)C(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@](O)(Cl)C[C@@]12C.

What is the InChIKey of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-11,12,19-trichloro-17-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is SKUJHKCQNWZAFY-CYQSVBNFSA-N. The full InChI is InChI=1S/C24H28Cl3FO5/c1-11(29)23-16(32-19(2,3)33-23)9-12-13-8-14(25)17-18(28)15(30)6-7-20(17,4)24(13,27)22(26,31)10-21(12,23)5/h6-7,12-14,16,31H,8-10H2,1-5H3/t12-,13-,14-,16+,20-,21-,22+,23+,24+/m0/s1.

What are the key properties of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-11,12,19-trichloro-17-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-11,12,19-trichloro-17-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 521.84 g/mol, XLogP of 4.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-acetyl-11,12,19-trichloro-17-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 70569109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).