1-O-[4-(dihydroxyamino)oxybutyl] 5-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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-aminopentanedioate

C33H47FN2O12 — CID 89100569

About 1-O-[4-(dihydroxyamino)oxybutyl] 5-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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-aminopentanedioate

1-O-[4-(dihydroxyamino)oxybutyl] 5-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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-aminopentanedioate (PubChem CID 89100569) has the molecular formula C33H47FN2O12 and a molecular weight of 682.74 g/mol. Its IUPAC name is 1-O-[4-(dihydroxyamino)oxybutyl] 5-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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-aminopentanedioate.

Molecular Properties

• Compound Name: 1-O-[4-(dihydroxyamino)oxybutyl] 5-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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-aminopentanedioate
• PubChem CID: 89100569
• Molecular Formula: C33H47FN2O12
• Molecular Weight: 682.74 g/mol
• Exact Mass: 682.31
• IUPAC Name: 1-O-[4-(dihydroxyamino)oxybutyl] 5-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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-aminopentanedioate
• SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CCC(N)C(=O)OCCCCON(O)O)O1
• InChI: InChI=1S/C33H47FN2O12/c1-30(2)47-26-15-20-19-14-22(34)21-13-18(37)9-10-31(21,3)28(19)24(38)16-32(20,4)33(26,48-30)25(39)17-45-27(40)8-7-23(35)29(41)44-11-5-6-12-46-36(42)43/h9-10,13,19-20,22-24,26,28,38,42-43H,5-8,11-12,14-17,35H2,1-4H3/t19-,20-,22-,23?,24-,26+,28+,31-,32-,33+/m0/s1
• InChIKey: HGNPNSYUYPMZRP-OXNIEQFQSA-N
• XLogP: 2.27
• TPSA: 204.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.74
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 1-O-[4-(dihydroxyamino)oxybutyl] 5-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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-aminopentanedioate?

The IUPAC name of 1-O-[4-(dihydroxyamino)oxybutyl] 5-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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-aminopentanedioate (CID 89100569) is 1-O-[4-(dihydroxyamino)oxybutyl] 5-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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-aminopentanedioate.

What is the SMILES notation for 1-O-[4-(dihydroxyamino)oxybutyl] 5-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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-aminopentanedioate?

The canonical SMILES for 1-O-[4-(dihydroxyamino)oxybutyl] 5-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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-aminopentanedioate is CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)CCC(N)C(=O)OCCCCON(O)O)O1.

What is the InChIKey of 1-O-[4-(dihydroxyamino)oxybutyl] 5-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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-aminopentanedioate?

The InChIKey is HGNPNSYUYPMZRP-OXNIEQFQSA-N. The full InChI is InChI=1S/C33H47FN2O12/c1-30(2)47-26-15-20-19-14-22(34)21-13-18(37)9-10-31(21,3)28(19)24(38)16-32(20,4)33(26,48-30)25(39)17-45-27(40)8-7-23(35)29(41)44-11-5-6-12-46-36(42)43/h9-10,13,19-20,22-24,26,28,38,42-43H,5-8,11-12,14-17,35H2,1-4H3/t19-,20-,22-,23?,24-,26+,28+,31-,32-,33+/m0/s1.

What are the key properties of 1-O-[4-(dihydroxyamino)oxybutyl] 5-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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-aminopentanedioate?

1-O-[4-(dihydroxyamino)oxybutyl] 5-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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-aminopentanedioate has a molecular weight of 682.74 g/mol, XLogP of 2.27, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[4-(dihydroxyamino)oxybutyl] 5-O-[2-[(1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-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-aminopentanedioate is sourced from PubChem (CID 89100569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).