3-[6-(dihydroxyamino)oxyhexanoyloxy]-2-[[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]propanoic acid

C31H43FN2O12 — CID 89250181

About 3-[6-(dihydroxyamino)oxyhexanoyloxy]-2-[[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]propanoic acid

3-[6-(dihydroxyamino)oxyhexanoyloxy]-2-[[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]propanoic acid (PubChem CID 89250181) has the molecular formula C31H43FN2O12 and a molecular weight of 654.68 g/mol. Its IUPAC name is 3-[6-(dihydroxyamino)oxyhexanoyloxy]-2-[[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-(dihydroxyamino)oxyhexanoyloxy]-2-[[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]propanoic acid
• PubChem CID: 89250181
• Molecular Formula: C31H43FN2O12
• Molecular Weight: 654.68 g/mol
• Exact Mass: 654.28
• IUPAC Name: 3-[6-(dihydroxyamino)oxyhexanoyloxy]-2-[[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]propanoic acid
• SMILES: C[C@]12C[C@H](O)C3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)C1CCC2C(=O)COC(=O)NC(COC(=O)CCCCCON(O)O)C(=O)O
• InChI: InChI=1S/C31H43FN2O12/c1-29-15-25(37)31(32)21(8-7-18-14-19(35)11-12-30(18,31)2)20(29)9-10-22(29)24(36)17-45-28(41)33-23(27(39)40)16-44-26(38)6-4-3-5-13-46-34(42)43/h11-12,14,20-23,25,37,42-43H,3-10,13,15-17H2,1-2H3,(H,33,41)(H,39,40)/t20?,21-,22?,23?,25-,29-,30-,31?/m0/s1
• InChIKey: BLNLQEMXVTXVTK-YHRJOTJFSA-N
• XLogP: 2.84
• TPSA: 209.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.68
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 3-[6-(dihydroxyamino)oxyhexanoyloxy]-2-[[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]propanoic acid?

The IUPAC name of 3-[6-(dihydroxyamino)oxyhexanoyloxy]-2-[[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]propanoic acid (CID 89250181) is 3-[6-(dihydroxyamino)oxyhexanoyloxy]-2-[[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]propanoic acid.

What is the SMILES notation for 3-[6-(dihydroxyamino)oxyhexanoyloxy]-2-[[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]propanoic acid?

The canonical SMILES for 3-[6-(dihydroxyamino)oxyhexanoyloxy]-2-[[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]propanoic acid is C[C@]12C[C@H](O)C3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)C1CCC2C(=O)COC(=O)NC(COC(=O)CCCCCON(O)O)C(=O)O.

What is the InChIKey of 3-[6-(dihydroxyamino)oxyhexanoyloxy]-2-[[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]propanoic acid?

The InChIKey is BLNLQEMXVTXVTK-YHRJOTJFSA-N. The full InChI is InChI=1S/C31H43FN2O12/c1-29-15-25(37)31(32)21(8-7-18-14-19(35)11-12-30(18,31)2)20(29)9-10-22(29)24(36)17-45-28(41)33-23(27(39)40)16-44-26(38)6-4-3-5-13-46-34(42)43/h11-12,14,20-23,25,37,42-43H,3-10,13,15-17H2,1-2H3,(H,33,41)(H,39,40)/t20?,21-,22?,23?,25-,29-,30-,31?/m0/s1.

What are the key properties of 3-[6-(dihydroxyamino)oxyhexanoyloxy]-2-[[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]propanoic acid?

3-[6-(dihydroxyamino)oxyhexanoyloxy]-2-[[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]propanoic acid has a molecular weight of 654.68 g/mol, XLogP of 2.84, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(dihydroxyamino)oxyhexanoyloxy]-2-[[2-[(8S,10S,11S,13S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]propanoic acid is sourced from PubChem (CID 89250181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).