[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate

C32H39FN2O11 — CID 89031264

About [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate

[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate (PubChem CID 89031264) has the molecular formula C32H39FN2O11 and a molecular weight of 646.67 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate
• PubChem CID: 89031264
• Molecular Formula: C32H39FN2O11
• Molecular Weight: 646.67 g/mol
• Exact Mass: 646.25
• IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)Cc4ccc(CON(O)O)cc4)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C32H39FN2O11/c1-29-10-9-21(36)12-20(29)7-8-22-23-13-24(37)32(42,30(23,2)14-25(38)31(22,29)33)26(39)17-45-28(41)15-34-27(40)11-18-3-5-19(6-4-18)16-46-35(43)44/h3-6,9-10,12,22-25,37-38,42-44H,7-8,11,13-17H2,1-2H3,(H,34,40)/t22-,23-,24+,25-,29-,30-,31-,32-/m0/s1
• InChIKey: KHEVMTYQXBQDHL-QLIFRJDDSA-N
• XLogP: 1.04
• TPSA: 203.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.67
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate?

The IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate (CID 89031264) is [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate.

What is the SMILES notation for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate?

The canonical SMILES for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CNC(=O)Cc4ccc(CON(O)O)cc4)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate?

The InChIKey is KHEVMTYQXBQDHL-QLIFRJDDSA-N. The full InChI is InChI=1S/C32H39FN2O11/c1-29-10-9-21(36)12-20(29)7-8-22-23-13-24(37)32(42,30(23,2)14-25(38)31(22,29)33)26(39)17-45-28(41)15-34-27(40)11-18-3-5-19(6-4-18)16-46-35(43)44/h3-6,9-10,12,22-25,37-38,42-44H,7-8,11,13-17H2,1-2H3,(H,34,40)/t22-,23-,24+,25-,29-,30-,31-,32-/m0/s1.

What are the key properties of [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate?

[2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate has a molecular weight of 646.67 g/mol, XLogP of 1.04, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[2-[4-[(dihydroxyamino)oxymethyl]phenyl]acetyl]amino]acetate is sourced from PubChem (CID 89031264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).