[2-[(8S,10S,11S,13S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-[2-(dihydroxyamino)oxyethyl]benzoyl]amino]acetate

C32H39FN2O10 — CID 89250216

About [2-[(8S,10S,11S,13S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-[2-(dihydroxyamino)oxyethyl]benzoyl]amino]acetate

[2-[(8S,10S,11S,13S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-[2-(dihydroxyamino)oxyethyl]benzoyl]amino]acetate (PubChem CID 89250216) has the molecular formula C32H39FN2O10 and a molecular weight of 630.67 g/mol. Its IUPAC name is [2-[(8S,10S,11S,13S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-[2-(dihydroxyamino)oxyethyl]benzoyl]amino]acetate.

Molecular Properties

• Compound Name: [2-[(8S,10S,11S,13S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-[2-(dihydroxyamino)oxyethyl]benzoyl]amino]acetate
• PubChem CID: 89250216
• Molecular Formula: C32H39FN2O10
• Molecular Weight: 630.67 g/mol
• Exact Mass: 630.26
• IUPAC Name: [2-[(8S,10S,11S,13S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-[2-(dihydroxyamino)oxyethyl]benzoyl]amino]acetate
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@H]1C3CCC(O)(C(=O)COC(=O)CNC(=O)c4cccc(CCON(O)O)c4)[C@@]3(C)C[C@H](O)C12F
• InChI: InChI=1S/C32H39FN2O10/c1-29-11-8-22(36)15-21(29)6-7-24-23-9-12-31(41,30(23,2)16-25(37)32(24,29)33)26(38)18-44-27(39)17-34-28(40)20-5-3-4-19(14-20)10-13-45-35(42)43/h3-5,8,11,14-15,23-25,37,41-43H,6-7,9-10,12-13,16-18H2,1-2H3,(H,34,40)/t23?,24-,25-,29-,30-,31?,32?/m0/s1
• InChIKey: UGVZRVVRHXKEEN-USOKLQRESA-N
• XLogP: 2.19
• TPSA: 182.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.67
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-[2-(dihydroxyamino)oxyethyl]benzoyl]amino]acetate?

The IUPAC name of [2-[(8S,10S,11S,13S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-[2-(dihydroxyamino)oxyethyl]benzoyl]amino]acetate (CID 89250216) is [2-[(8S,10S,11S,13S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-[2-(dihydroxyamino)oxyethyl]benzoyl]amino]acetate.

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

The canonical SMILES for [2-[(8S,10S,11S,13S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-[2-(dihydroxyamino)oxyethyl]benzoyl]amino]acetate is C[C@]12C=CC(=O)C=C1CC[C@H]1C3CCC(O)(C(=O)COC(=O)CNC(=O)c4cccc(CCON(O)O)c4)[C@@]3(C)C[C@H](O)C12F.

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

The InChIKey is UGVZRVVRHXKEEN-USOKLQRESA-N. The full InChI is InChI=1S/C32H39FN2O10/c1-29-11-8-22(36)15-21(29)6-7-24-23-9-12-31(41,30(23,2)16-25(37)32(24,29)33)26(38)18-44-27(39)17-34-28(40)20-5-3-4-19(14-20)10-13-45-35(42)43/h3-5,8,11,14-15,23-25,37,41-43H,6-7,9-10,12-13,16-18H2,1-2H3,(H,34,40)/t23?,24-,25-,29-,30-,31?,32?/m0/s1.

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

[2-[(8S,10S,11S,13S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-[2-(dihydroxyamino)oxyethyl]benzoyl]amino]acetate has a molecular weight of 630.67 g/mol, XLogP of 2.19, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,10S,11S,13S)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[[3-[2-(dihydroxyamino)oxyethyl]benzoyl]amino]acetate is sourced from PubChem (CID 89250216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).