4-(dihydroxyamino)oxybutyl (2S)-2-amino-3-[2-[(4R,8S,9S,11S,12R,13S,19S)-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]-2-oxoethoxy]carbonyloxypropanoate

C32H44F2N2O13 — CID 89079959

About 4-(dihydroxyamino)oxybutyl (2S)-2-amino-3-[2-[(4R,8S,9S,11S,12R,13S,19S)-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]-2-oxoethoxy]carbonyloxypropanoate

4-(dihydroxyamino)oxybutyl (2S)-2-amino-3-[2-[(4R,8S,9S,11S,12R,13S,19S)-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]-2-oxoethoxy]carbonyloxypropanoate (PubChem CID 89079959) has the molecular formula C32H44F2N2O13 and a molecular weight of 702.70 g/mol. Its IUPAC name is 4-(dihydroxyamino)oxybutyl (2S)-2-amino-3-[2-[(4R,8S,9S,11S,12R,13S,19S)-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]-2-oxoethoxy]carbonyloxypropanoate.

Molecular Properties

• Compound Name: 4-(dihydroxyamino)oxybutyl (2S)-2-amino-3-[2-[(4R,8S,9S,11S,12R,13S,19S)-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]-2-oxoethoxy]carbonyloxypropanoate
• PubChem CID: 89079959
• Molecular Formula: C32H44F2N2O13
• Molecular Weight: 702.70 g/mol
• Exact Mass: 702.28
• IUPAC Name: 4-(dihydroxyamino)oxybutyl (2S)-2-amino-3-[2-[(4R,8S,9S,11S,12R,13S,19S)-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]-2-oxoethoxy]carbonyloxypropanoate
• SMILES: CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)OC[C@H](N)C(=O)OCCCCON(O)O)O1
• InChI: InChI=1S/C32H44F2N2O13/c1-28(2)48-25-13-18-19-12-21(33)20-11-17(37)7-8-29(20,3)31(19,34)23(38)14-30(18,4)32(25,49-28)24(39)16-46-27(41)45-15-22(35)26(40)44-9-5-6-10-47-36(42)43/h7-8,11,18-19,21-23,25,38,42-43H,5-6,9-10,12-16,35H2,1-4H3/t18?,19?,21-,22-,23-,25+,29-,30-,31-,32+/m0/s1
• InChIKey: OPXOHWXZGNRCID-XLDAVZJASA-N
• XLogP: 2.19
• TPSA: 213.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.70
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 4-(dihydroxyamino)oxybutyl (2S)-2-amino-3-[2-[(4R,8S,9S,11S,12R,13S,19S)-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]-2-oxoethoxy]carbonyloxypropanoate?

The IUPAC name of 4-(dihydroxyamino)oxybutyl (2S)-2-amino-3-[2-[(4R,8S,9S,11S,12R,13S,19S)-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]-2-oxoethoxy]carbonyloxypropanoate (CID 89079959) is 4-(dihydroxyamino)oxybutyl (2S)-2-amino-3-[2-[(4R,8S,9S,11S,12R,13S,19S)-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]-2-oxoethoxy]carbonyloxypropanoate.

What is the SMILES notation for 4-(dihydroxyamino)oxybutyl (2S)-2-amino-3-[2-[(4R,8S,9S,11S,12R,13S,19S)-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]-2-oxoethoxy]carbonyloxypropanoate?

The canonical SMILES for 4-(dihydroxyamino)oxybutyl (2S)-2-amino-3-[2-[(4R,8S,9S,11S,12R,13S,19S)-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]-2-oxoethoxy]carbonyloxypropanoate is CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COC(=O)OC[C@H](N)C(=O)OCCCCON(O)O)O1.

What is the InChIKey of 4-(dihydroxyamino)oxybutyl (2S)-2-amino-3-[2-[(4R,8S,9S,11S,12R,13S,19S)-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]-2-oxoethoxy]carbonyloxypropanoate?

The InChIKey is OPXOHWXZGNRCID-XLDAVZJASA-N. The full InChI is InChI=1S/C32H44F2N2O13/c1-28(2)48-25-13-18-19-12-21(33)20-11-17(37)7-8-29(20,3)31(19,34)23(38)14-30(18,4)32(25,49-28)24(39)16-46-27(41)45-15-22(35)26(40)44-9-5-6-10-47-36(42)43/h7-8,11,18-19,21-23,25,38,42-43H,5-6,9-10,12-16,35H2,1-4H3/t18?,19?,21-,22-,23-,25+,29-,30-,31-,32+/m0/s1.

What are the key properties of 4-(dihydroxyamino)oxybutyl (2S)-2-amino-3-[2-[(4R,8S,9S,11S,12R,13S,19S)-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]-2-oxoethoxy]carbonyloxypropanoate?

4-(dihydroxyamino)oxybutyl (2S)-2-amino-3-[2-[(4R,8S,9S,11S,12R,13S,19S)-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]-2-oxoethoxy]carbonyloxypropanoate has a molecular weight of 702.70 g/mol, XLogP of 2.19, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dihydroxyamino)oxybutyl (2S)-2-amino-3-[2-[(4R,8S,9S,11S,12R,13S,19S)-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]-2-oxoethoxy]carbonyloxypropanoate is sourced from PubChem (CID 89079959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).