2-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-oxoethoxy]carbonyloxyethyl-methyl-oxophosphanium

C28H37FO9P+ — CID 58332315

About 2-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-oxoethoxy]carbonyloxyethyl-methyl-oxophosphanium

2-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-oxoethoxy]carbonyloxyethyl-methyl-oxophosphanium (PubChem CID 58332315) has the molecular formula C28H37FO9P+ and a molecular weight of 567.57 g/mol. Its IUPAC name is 2-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-oxoethoxy]carbonyloxyethyl-methyl-oxophosphanium.

Molecular Properties

• Compound Name: 2-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-oxoethoxy]carbonyloxyethyl-methyl-oxophosphanium
• PubChem CID: 58332315
• Molecular Formula: C28H37FO9P+
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.22
• IUPAC Name: 2-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-oxoethoxy]carbonyloxyethyl-methyl-oxophosphanium
• SMILES: C[P+](=O)CCOC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
• InChI: InChI=1S/C28H37FO9P/c1-24(2)37-22-13-19-18-7-6-16-12-17(30)8-9-25(16,3)27(18,29)20(31)14-26(19,4)28(22,38-24)21(32)15-36-23(33)35-10-11-39(5)34/h8-9,12,18-20,22,31H,6-7,10-11,13-15H2,1-5H3/q+1/t18?,19?,20-,22+,25-,26-,27-,28+/m0/s1
• InChIKey: KSSZBWCMIAVAFT-OFWLHZFVSA-N
• XLogP: 4.04
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-oxoethoxy]carbonyloxyethyl-methyl-oxophosphanium?

The IUPAC name of 2-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-oxoethoxy]carbonyloxyethyl-methyl-oxophosphanium (CID 58332315) is 2-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-oxoethoxy]carbonyloxyethyl-methyl-oxophosphanium.

What is the SMILES notation for 2-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-oxoethoxy]carbonyloxyethyl-methyl-oxophosphanium?

The canonical SMILES for 2-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-oxoethoxy]carbonyloxyethyl-methyl-oxophosphanium is C[P+](=O)CCOC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.

What is the InChIKey of 2-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-oxoethoxy]carbonyloxyethyl-methyl-oxophosphanium?

The InChIKey is KSSZBWCMIAVAFT-OFWLHZFVSA-N. The full InChI is InChI=1S/C28H37FO9P/c1-24(2)37-22-13-19-18-7-6-16-12-17(30)8-9-25(16,3)27(18,29)20(31)14-26(19,4)28(22,38-24)21(32)15-36-23(33)35-10-11-39(5)34/h8-9,12,18-20,22,31H,6-7,10-11,13-15H2,1-5H3/q+1/t18?,19?,20-,22+,25-,26-,27-,28+/m0/s1.

What are the key properties of 2-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-oxoethoxy]carbonyloxyethyl-methyl-oxophosphanium?

2-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-oxoethoxy]carbonyloxyethyl-methyl-oxophosphanium has a molecular weight of 567.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-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]-2-oxoethoxy]carbonyloxyethyl-methyl-oxophosphanium is sourced from PubChem (CID 58332315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).