[2-[(8S,9R,10S,11S,13S,14S,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-[[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonylamino]acetate

C31H37FN2O12 — CID 89031277

About [2-[(8S,9R,10S,11S,13S,14S,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-[[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonylamino]acetate

[2-[(8S,9R,10S,11S,13S,14S,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-[[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonylamino]acetate (PubChem CID 89031277) has the molecular formula C31H37FN2O12 and a molecular weight of 648.64 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,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-[[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonylamino]acetate.

Molecular Properties

• Compound Name: [2-[(8S,9R,10S,11S,13S,14S,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-[[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonylamino]acetate
• PubChem CID: 89031277
• Molecular Formula: C31H37FN2O12
• Molecular Weight: 648.64 g/mol
• Exact Mass: 648.23
• IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,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-[[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonylamino]acetate
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC(O)[C@](O)(C(=O)COC(=O)CNC(=O)Oc4ccc(CON(O)O)cc4)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C31H37FN2O12/c1-28-10-9-19(35)11-18(28)5-8-21-22-12-23(36)31(41,29(22,2)13-24(37)30(21,28)32)25(38)16-44-26(39)14-33-27(40)46-20-6-3-17(4-7-20)15-45-34(42)43/h3-4,6-7,9-11,21-24,36-37,41-43H,5,8,12-16H2,1-2H3,(H,33,40)/t21-,22-,23?,24-,28-,29-,30-,31-/m0/s1
• InChIKey: PNRHEHRLMYZESL-AMKLKRGTSA-N
• XLogP: 1.47
• TPSA: 212.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.64
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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,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-[[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonylamino]acetate?

The IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,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-[[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonylamino]acetate (CID 89031277) is [2-[(8S,9R,10S,11S,13S,14S,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-[[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonylamino]acetate.

What is the SMILES notation for [2-[(8S,9R,10S,11S,13S,14S,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-[[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonylamino]acetate?

The canonical SMILES for [2-[(8S,9R,10S,11S,13S,14S,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-[[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonylamino]acetate is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC(O)[C@](O)(C(=O)COC(=O)CNC(=O)Oc4ccc(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,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-[[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonylamino]acetate?

The InChIKey is PNRHEHRLMYZESL-AMKLKRGTSA-N. The full InChI is InChI=1S/C31H37FN2O12/c1-28-10-9-19(35)11-18(28)5-8-21-22-12-23(36)31(41,29(22,2)13-24(37)30(21,28)32)25(38)16-44-26(39)14-33-27(40)46-20-6-3-17(4-7-20)15-45-34(42)43/h3-4,6-7,9-11,21-24,36-37,41-43H,5,8,12-16H2,1-2H3,(H,33,40)/t21-,22-,23?,24-,28-,29-,30-,31-/m0/s1.

What are the key properties of [2-[(8S,9R,10S,11S,13S,14S,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-[[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonylamino]acetate?

[2-[(8S,9R,10S,11S,13S,14S,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-[[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonylamino]acetate has a molecular weight of 648.64 g/mol, XLogP of 1.47, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9R,10S,11S,13S,14S,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-[[4-[(dihydroxyamino)oxymethyl]phenoxy]carbonylamino]acetate is sourced from PubChem (CID 89031277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).