7-[(1S,2S,8S,9S,11S,12R,13S,19S)-15-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-6-hydroxy-7-oxoheptanoic acid

C29H37ClF2O8 — CID 22812250

About 7-[(1S,2S,8S,9S,11S,12R,13S,19S)-15-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-6-hydroxy-7-oxoheptanoic acid

7-[(1S,2S,8S,9S,11S,12R,13S,19S)-15-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-6-hydroxy-7-oxoheptanoic acid (PubChem CID 22812250) has the molecular formula C29H37ClF2O8 and a molecular weight of 587.06 g/mol. Its IUPAC name is 7-[(1S,2S,8S,9S,11S,12R,13S,19S)-15-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-6-hydroxy-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: 7-[(1S,2S,8S,9S,11S,12R,13S,19S)-15-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-6-hydroxy-7-oxoheptanoic acid
• PubChem CID: 22812250
• Molecular Formula: C29H37ClF2O8
• Molecular Weight: 587.06 g/mol
• Exact Mass: 586.21
• IUPAC Name: 7-[(1S,2S,8S,9S,11S,12R,13S,19S)-15-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-6-hydroxy-7-oxoheptanoic acid
• SMILES: CC1(C)OC2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C(Cl)=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)C(O)CCCCC(=O)O)O1
• InChI: InChI=1S/C29H37ClF2O8/c1-25(2)39-22-11-14-15-9-18(31)16-10-20(34)17(30)12-26(16,3)28(15,32)21(35)13-27(14,4)29(22,40-25)24(38)19(33)7-5-6-8-23(36)37/h10,12,14-15,18-19,21-22,33,35H,5-9,11,13H2,1-4H3,(H,36,37)/t14-,15-,18-,19?,21-,22?,26-,27-,28-,29-/m0/s1
• InChIKey: AOWUGXSLGOISOW-RDHZWTMHSA-N
• XLogP: 3.95
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.06
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,8S,9S,11S,12R,13S,19S)-15-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-6-hydroxy-7-oxoheptanoic acid?

The IUPAC name of 7-[(1S,2S,8S,9S,11S,12R,13S,19S)-15-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-6-hydroxy-7-oxoheptanoic acid (CID 22812250) is 7-[(1S,2S,8S,9S,11S,12R,13S,19S)-15-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-6-hydroxy-7-oxoheptanoic acid.

What is the SMILES notation for 7-[(1S,2S,8S,9S,11S,12R,13S,19S)-15-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-6-hydroxy-7-oxoheptanoic acid?

The canonical SMILES for 7-[(1S,2S,8S,9S,11S,12R,13S,19S)-15-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-6-hydroxy-7-oxoheptanoic acid is CC1(C)OC2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C(Cl)=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)C(O)CCCCC(=O)O)O1.

What is the InChIKey of 7-[(1S,2S,8S,9S,11S,12R,13S,19S)-15-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-6-hydroxy-7-oxoheptanoic acid?

The InChIKey is AOWUGXSLGOISOW-RDHZWTMHSA-N. The full InChI is InChI=1S/C29H37ClF2O8/c1-25(2)39-22-11-14-15-9-18(31)16-10-20(34)17(30)12-26(16,3)28(15,32)21(35)13-27(14,4)29(22,40-25)24(38)19(33)7-5-6-8-23(36)37/h10,12,14-15,18-19,21-22,33,35H,5-9,11,13H2,1-4H3,(H,36,37)/t14-,15-,18-,19?,21-,22?,26-,27-,28-,29-/m0/s1.

What are the key properties of 7-[(1S,2S,8S,9S,11S,12R,13S,19S)-15-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-6-hydroxy-7-oxoheptanoic acid?

7-[(1S,2S,8S,9S,11S,12R,13S,19S)-15-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-6-hydroxy-7-oxoheptanoic acid has a molecular weight of 587.06 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,2S,8S,9S,11S,12R,13S,19S)-15-chloro-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-6-hydroxy-7-oxoheptanoic acid is sourced from PubChem (CID 22812250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).