[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-oxoethyl] 2-[5,6-bis[(dihydroxyamino)oxy]hexanoylamino]acetate

C29H42FN3O12 — CID 89250245

About [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-oxoethyl] 2-[5,6-bis[(dihydroxyamino)oxy]hexanoylamino]acetate

[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-oxoethyl] 2-[5,6-bis[(dihydroxyamino)oxy]hexanoylamino]acetate (PubChem CID 89250245) has the molecular formula C29H42FN3O12 and a molecular weight of 643.66 g/mol. Its IUPAC name is [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-oxoethyl] 2-[5,6-bis[(dihydroxyamino)oxy]hexanoylamino]acetate.

Molecular Properties

• Compound Name: [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-oxoethyl] 2-[5,6-bis[(dihydroxyamino)oxy]hexanoylamino]acetate
• PubChem CID: 89250245
• Molecular Formula: C29H42FN3O12
• Molecular Weight: 643.66 g/mol
• Exact Mass: 643.28
• IUPAC Name: [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-oxoethyl] 2-[5,6-bis[(dihydroxyamino)oxy]hexanoylamino]acetate
• SMILES: C[C@]12C[C@H](O)C3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)C1CCC2C(=O)COC(=O)CNC(=O)CCCC(CON(O)O)ON(O)O
• InChI: InChI=1S/C29H42FN3O12/c1-27-13-24(36)29(30)21(7-6-17-12-18(34)10-11-28(17,29)2)20(27)8-9-22(27)23(35)16-43-26(38)14-31-25(37)5-3-4-19(45-33(41)42)15-44-32(39)40/h10-12,19-22,24,36,39-42H,3-9,13-16H2,1-2H3,(H,31,37)/t19?,20?,21-,22?,24-,27-,28-,29?/m0/s1
• InChIKey: YASKTNDFCCZXFG-GNGGHVLYSA-N
• XLogP: 1.76
• TPSA: 215.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	643.66
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	6
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-[(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-oxoethyl] 2-[5,6-bis[(dihydroxyamino)oxy]hexanoylamino]acetate?

The IUPAC name of [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-oxoethyl] 2-[5,6-bis[(dihydroxyamino)oxy]hexanoylamino]acetate (CID 89250245) is [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-oxoethyl] 2-[5,6-bis[(dihydroxyamino)oxy]hexanoylamino]acetate.

What is the SMILES notation for [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-oxoethyl] 2-[5,6-bis[(dihydroxyamino)oxy]hexanoylamino]acetate?

The canonical SMILES for [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-oxoethyl] 2-[5,6-bis[(dihydroxyamino)oxy]hexanoylamino]acetate is C[C@]12C[C@H](O)C3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)C1CCC2C(=O)COC(=O)CNC(=O)CCCC(CON(O)O)ON(O)O.

What is the InChIKey of [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-oxoethyl] 2-[5,6-bis[(dihydroxyamino)oxy]hexanoylamino]acetate?

The InChIKey is YASKTNDFCCZXFG-GNGGHVLYSA-N. The full InChI is InChI=1S/C29H42FN3O12/c1-27-13-24(36)29(30)21(7-6-17-12-18(34)10-11-28(17,29)2)20(27)8-9-22(27)23(35)16-43-26(38)14-31-25(37)5-3-4-19(45-33(41)42)15-44-32(39)40/h10-12,19-22,24,36,39-42H,3-9,13-16H2,1-2H3,(H,31,37)/t19?,20?,21-,22?,24-,27-,28-,29?/m0/s1.

What are the key properties of [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-oxoethyl] 2-[5,6-bis[(dihydroxyamino)oxy]hexanoylamino]acetate?

[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-oxoethyl] 2-[5,6-bis[(dihydroxyamino)oxy]hexanoylamino]acetate has a molecular weight of 643.66 g/mol, XLogP of 1.76, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [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-oxoethyl] 2-[5,6-bis[(dihydroxyamino)oxy]hexanoylamino]acetate is sourced from PubChem (CID 89250245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).