2-[4-[2-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-[(dihydroxyamino)oxymethyl]benzoate

C38H49F2N3O11 — CID 89149683

About 2-[4-[2-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-[(dihydroxyamino)oxymethyl]benzoate

2-[4-[2-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-[(dihydroxyamino)oxymethyl]benzoate (PubChem CID 89149683) has the molecular formula C38H49F2N3O11 and a molecular weight of 761.82 g/mol. Its IUPAC name is 2-[4-[2-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-[(dihydroxyamino)oxymethyl]benzoate.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-[(dihydroxyamino)oxymethyl]benzoate
• PubChem CID: 89149683
• Molecular Formula: C38H49F2N3O11
• Molecular Weight: 761.82 g/mol
• Exact Mass: 761.33
• IUPAC Name: 2-[4-[2-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-[(dihydroxyamino)oxymethyl]benzoate
• SMILES: C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CN1CCN(CCOC(=O)c2ccc(CON(O)O)cc2)CC1
• InChI: InChI=1S/C38H49F2N3O11/c1-23-16-27-28-18-30(39)29-17-26(44)8-9-35(29,2)37(28,40)31(45)19-36(27,3)38(23,49)32(46)22-53-33(47)20-42-12-10-41(11-13-42)14-15-52-34(48)25-6-4-24(5-7-25)21-54-43(50)51/h4-9,17,23,27-28,30-31,45,49-51H,10-16,18-22H2,1-3H3/t23-,27?,28?,30+,31+,35+,36+,37+,38+/m1/s1
• InChIKey: QOVWBZMDAFKDAC-JAFMZYHFSA-N
• XLogP: 2.38
• TPSA: 186.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.82
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-[(dihydroxyamino)oxymethyl]benzoate?

The IUPAC name of 2-[4-[2-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-[(dihydroxyamino)oxymethyl]benzoate (CID 89149683) is 2-[4-[2-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-[(dihydroxyamino)oxymethyl]benzoate.

What is the SMILES notation for 2-[4-[2-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-[(dihydroxyamino)oxymethyl]benzoate?

The canonical SMILES for 2-[4-[2-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-[(dihydroxyamino)oxymethyl]benzoate is C[C@@H]1CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CN1CCN(CCOC(=O)c2ccc(CON(O)O)cc2)CC1.

What is the InChIKey of 2-[4-[2-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-[(dihydroxyamino)oxymethyl]benzoate?

The InChIKey is QOVWBZMDAFKDAC-JAFMZYHFSA-N. The full InChI is InChI=1S/C38H49F2N3O11/c1-23-16-27-28-18-30(39)29-17-26(44)8-9-35(29,2)37(28,40)31(45)19-36(27,3)38(23,49)32(46)22-53-33(47)20-42-12-10-41(11-13-42)14-15-52-34(48)25-6-4-24(5-7-25)21-54-43(50)51/h4-9,17,23,27-28,30-31,45,49-51H,10-16,18-22H2,1-3H3/t23-,27?,28?,30+,31+,35+,36+,37+,38+/m1/s1.

What are the key properties of 2-[4-[2-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-[(dihydroxyamino)oxymethyl]benzoate?

2-[4-[2-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-[(dihydroxyamino)oxymethyl]benzoate has a molecular weight of 761.82 g/mol, XLogP of 2.38, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]piperazin-1-yl]ethyl 4-[(dihydroxyamino)oxymethyl]benzoate is sourced from PubChem (CID 89149683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).