[2-[(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] 6-(dihydroxyamino)oxyhexanoate

C30H42FNO10 — CID 89141334

About [2-[(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] 6-(dihydroxyamino)oxyhexanoate

[2-[(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] 6-(dihydroxyamino)oxyhexanoate (PubChem CID 89141334) has the molecular formula C30H42FNO10 and a molecular weight of 595.66 g/mol. Its IUPAC name is [2-[(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] 6-(dihydroxyamino)oxyhexanoate.

Molecular Properties

• Compound Name: [2-[(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] 6-(dihydroxyamino)oxyhexanoate
• PubChem CID: 89141334
• Molecular Formula: C30H42FNO10
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.28
• IUPAC Name: [2-[(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] 6-(dihydroxyamino)oxyhexanoate
• SMILES: CC1(C)O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CCCCCON(O)O)O1
• InChI: InChI=1S/C30H42FNO10/c1-26(2)41-24-15-21-20-10-9-18-14-19(33)11-12-27(18,3)29(20,31)22(34)16-28(21,4)30(24,42-26)23(35)17-39-25(36)8-6-5-7-13-40-32(37)38/h11-12,14,20-22,24,34,37-38H,5-10,13,15-17H2,1-4H3/t20?,21-,22-,24+,27-,28-,29-,30+/m0/s1
• InChIKey: CBIQPBSBBNHGCC-UMIDXVSOSA-N
• XLogP: 3.54
• TPSA: 152.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(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] 6-(dihydroxyamino)oxyhexanoate?

The IUPAC name of [2-[(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] 6-(dihydroxyamino)oxyhexanoate (CID 89141334) is [2-[(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] 6-(dihydroxyamino)oxyhexanoate.

What is the SMILES notation for [2-[(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] 6-(dihydroxyamino)oxyhexanoate?

The canonical SMILES for [2-[(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] 6-(dihydroxyamino)oxyhexanoate is CC1(C)O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CCCCCON(O)O)O1.

What is the InChIKey of [2-[(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] 6-(dihydroxyamino)oxyhexanoate?

The InChIKey is CBIQPBSBBNHGCC-UMIDXVSOSA-N. The full InChI is InChI=1S/C30H42FNO10/c1-26(2)41-24-15-21-20-10-9-18-14-19(33)11-12-27(18,3)29(20,31)22(34)16-28(21,4)30(24,42-26)23(35)17-39-25(36)8-6-5-7-13-40-32(37)38/h11-12,14,20-22,24,34,37-38H,5-10,13,15-17H2,1-4H3/t20?,21-,22-,24+,27-,28-,29-,30+/m0/s1.

What are the key properties of [2-[(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] 6-(dihydroxyamino)oxyhexanoate?

[2-[(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] 6-(dihydroxyamino)oxyhexanoate has a molecular weight of 595.66 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(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] 6-(dihydroxyamino)oxyhexanoate is sourced from PubChem (CID 89141334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).