4-(dihydroxyamino)oxybutyl (2S)-2-acetamido-3-[4-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate

C38H49FN2O13 — CID 89250254

About 4-(dihydroxyamino)oxybutyl (2S)-2-acetamido-3-[4-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate

4-(dihydroxyamino)oxybutyl (2S)-2-acetamido-3-[4-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate (PubChem CID 89250254) has the molecular formula C38H49FN2O13 and a molecular weight of 760.81 g/mol. Its IUPAC name is 4-(dihydroxyamino)oxybutyl (2S)-2-acetamido-3-[4-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate.

Molecular Properties

• Compound Name: 4-(dihydroxyamino)oxybutyl (2S)-2-acetamido-3-[4-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate
• PubChem CID: 89250254
• Molecular Formula: C38H49FN2O13
• Molecular Weight: 760.81 g/mol
• Exact Mass: 760.32
• IUPAC Name: 4-(dihydroxyamino)oxybutyl (2S)-2-acetamido-3-[4-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate
• SMILES: CC(=O)N[C@@H](Cc1ccc(OC(=O)OCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4(F)[C@@H](O)C[C@@]32C)cc1)C(=O)OCCCCON(O)O
• InChI: InChI=1S/C38H49FN2O13/c1-22-17-29-28-12-9-25-19-26(43)13-14-35(25,3)37(28,39)31(44)20-36(29,4)38(22,48)32(45)21-52-34(47)54-27-10-7-24(8-11-27)18-30(40-23(2)42)33(46)51-15-5-6-16-53-41(49)50/h7-8,10-11,13-14,19,22,28-31,44,48-50H,5-6,9,12,15-18,20-21H2,1-4H3,(H,40,42)/t22-,28+,29+,30+,31+,35+,36+,37?,38+/m1/s1
• InChIKey: WVIFEIFEOBVFGY-YQGNWNJMSA-N
• XLogP: 3.50
• TPSA: 218.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.81
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dihydroxyamino)oxybutyl (2S)-2-acetamido-3-[4-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?

The IUPAC name of 4-(dihydroxyamino)oxybutyl (2S)-2-acetamido-3-[4-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate (CID 89250254) is 4-(dihydroxyamino)oxybutyl (2S)-2-acetamido-3-[4-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate.

What is the SMILES notation for 4-(dihydroxyamino)oxybutyl (2S)-2-acetamido-3-[4-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?

The canonical SMILES for 4-(dihydroxyamino)oxybutyl (2S)-2-acetamido-3-[4-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate is CC(=O)N[C@@H](Cc1ccc(OC(=O)OCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4(F)[C@@H](O)C[C@@]32C)cc1)C(=O)OCCCCON(O)O.

What is the InChIKey of 4-(dihydroxyamino)oxybutyl (2S)-2-acetamido-3-[4-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?

The InChIKey is WVIFEIFEOBVFGY-YQGNWNJMSA-N. The full InChI is InChI=1S/C38H49FN2O13/c1-22-17-29-28-12-9-25-19-26(43)13-14-35(25,3)37(28,39)31(44)20-36(29,4)38(22,48)32(45)21-52-34(47)54-27-10-7-24(8-11-27)18-30(40-23(2)42)33(46)51-15-5-6-16-53-41(49)50/h7-8,10-11,13-14,19,22,28-31,44,48-50H,5-6,9,12,15-18,20-21H2,1-4H3,(H,40,42)/t22-,28+,29+,30+,31+,35+,36+,37?,38+/m1/s1.

What are the key properties of 4-(dihydroxyamino)oxybutyl (2S)-2-acetamido-3-[4-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?

4-(dihydroxyamino)oxybutyl (2S)-2-acetamido-3-[4-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate has a molecular weight of 760.81 g/mol, XLogP of 3.50, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dihydroxyamino)oxybutyl (2S)-2-acetamido-3-[4-[2-[(8S,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate is sourced from PubChem (CID 89250254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).