[2-[(1S,2S,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-oxoethyl] 2-[6-(dihydroxyamino)oxyhexanoylamino]acetate

C32H45FN2O11 — CID 89079924

About [2-[(1S,2S,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-oxoethyl] 2-[6-(dihydroxyamino)oxyhexanoylamino]acetate

[2-[(1S,2S,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-oxoethyl] 2-[6-(dihydroxyamino)oxyhexanoylamino]acetate (PubChem CID 89079924) has the molecular formula C32H45FN2O11 and a molecular weight of 652.71 g/mol. Its IUPAC name is [2-[(1S,2S,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-oxoethyl] 2-[6-(dihydroxyamino)oxyhexanoylamino]acetate.

Molecular Properties

• Compound Name: [2-[(1S,2S,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-oxoethyl] 2-[6-(dihydroxyamino)oxyhexanoylamino]acetate
• PubChem CID: 89079924
• Molecular Formula: C32H45FN2O11
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.30
• IUPAC Name: [2-[(1S,2S,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-oxoethyl] 2-[6-(dihydroxyamino)oxyhexanoylamino]acetate
• SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CNC(=O)CCCCCON(O)O)O1
• InChI: InChI=1S/C32H45FN2O11/c1-28(2)45-25-15-22-21-10-9-19-14-20(36)11-12-29(19,3)31(21,33)23(37)16-30(22,4)32(25,46-28)24(38)18-43-27(40)17-34-26(39)8-6-5-7-13-44-35(41)42/h11-12,14,21-23,25,37,41-42H,5-10,13,15-18H2,1-4H3,(H,34,39)/t21-,22-,23-,25+,29-,30-,31-,32+/m0/s1
• InChIKey: CTPWZCMDFCXZOS-JWJDQIFGSA-N
• XLogP: 2.66
• TPSA: 181.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,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-oxoethyl] 2-[6-(dihydroxyamino)oxyhexanoylamino]acetate?

The IUPAC name of [2-[(1S,2S,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-oxoethyl] 2-[6-(dihydroxyamino)oxyhexanoylamino]acetate (CID 89079924) is [2-[(1S,2S,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-oxoethyl] 2-[6-(dihydroxyamino)oxyhexanoylamino]acetate.

What is the SMILES notation for [2-[(1S,2S,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-oxoethyl] 2-[6-(dihydroxyamino)oxyhexanoylamino]acetate?

The canonical SMILES for [2-[(1S,2S,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-oxoethyl] 2-[6-(dihydroxyamino)oxyhexanoylamino]acetate is CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CNC(=O)CCCCCON(O)O)O1.

What is the InChIKey of [2-[(1S,2S,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-oxoethyl] 2-[6-(dihydroxyamino)oxyhexanoylamino]acetate?

The InChIKey is CTPWZCMDFCXZOS-JWJDQIFGSA-N. The full InChI is InChI=1S/C32H45FN2O11/c1-28(2)45-25-15-22-21-10-9-19-14-20(36)11-12-29(19,3)31(21,33)23(37)16-30(22,4)32(25,46-28)24(38)18-43-27(40)17-34-26(39)8-6-5-7-13-44-35(41)42/h11-12,14,21-23,25,37,41-42H,5-10,13,15-18H2,1-4H3,(H,34,39)/t21-,22-,23-,25+,29-,30-,31-,32+/m0/s1.

What are the key properties of [2-[(1S,2S,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-oxoethyl] 2-[6-(dihydroxyamino)oxyhexanoylamino]acetate?

[2-[(1S,2S,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-oxoethyl] 2-[6-(dihydroxyamino)oxyhexanoylamino]acetate has a molecular weight of 652.71 g/mol, XLogP of 2.66, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,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-oxoethyl] 2-[6-(dihydroxyamino)oxyhexanoylamino]acetate is sourced from PubChem (CID 89079924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).