1-O-[4-(dihydroxyamino)oxybutyl] 4-O-[2-[(8S,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-aminobutanedioate

C29H41FN2O12 — CID 89250125

About 1-O-[4-(dihydroxyamino)oxybutyl] 4-O-[2-[(8S,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-aminobutanedioate

1-O-[4-(dihydroxyamino)oxybutyl] 4-O-[2-[(8S,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-aminobutanedioate (PubChem CID 89250125) has the molecular formula C29H41FN2O12 and a molecular weight of 628.65 g/mol. Its IUPAC name is 1-O-[4-(dihydroxyamino)oxybutyl] 4-O-[2-[(8S,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-aminobutanedioate.

Molecular Properties

• Compound Name: 1-O-[4-(dihydroxyamino)oxybutyl] 4-O-[2-[(8S,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-aminobutanedioate
• PubChem CID: 89250125
• Molecular Formula: C29H41FN2O12
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.26
• IUPAC Name: 1-O-[4-(dihydroxyamino)oxybutyl] 4-O-[2-[(8S,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-aminobutanedioate
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CC(N)C(=O)OCCCCON(O)O)[C@@]3(C)C[C@H](O)C12F
• InChI: InChI=1S/C29H41FN2O12/c1-26-8-7-17(33)11-16(26)5-6-18-19-12-21(34)29(39,27(19,2)14-22(35)28(18,26)30)23(36)15-43-24(37)13-20(31)25(38)42-9-3-4-10-44-32(40)41/h7-8,11,18-22,34-35,39-41H,3-6,9-10,12-15,31H2,1-2H3/t18-,19-,20?,21+,22-,26-,27-,28?,29-/m0/s1
• InChIKey: WRSYAWQAAWSTIM-UZRXTVHGSA-N
• XLogP: 0.22
• TPSA: 226.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.65
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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 1-O-[4-(dihydroxyamino)oxybutyl] 4-O-[2-[(8S,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-aminobutanedioate?

The IUPAC name of 1-O-[4-(dihydroxyamino)oxybutyl] 4-O-[2-[(8S,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-aminobutanedioate (CID 89250125) is 1-O-[4-(dihydroxyamino)oxybutyl] 4-O-[2-[(8S,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-aminobutanedioate.

What is the SMILES notation for 1-O-[4-(dihydroxyamino)oxybutyl] 4-O-[2-[(8S,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-aminobutanedioate?

The canonical SMILES for 1-O-[4-(dihydroxyamino)oxybutyl] 4-O-[2-[(8S,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-aminobutanedioate is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)COC(=O)CC(N)C(=O)OCCCCON(O)O)[C@@]3(C)C[C@H](O)C12F.

What is the InChIKey of 1-O-[4-(dihydroxyamino)oxybutyl] 4-O-[2-[(8S,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-aminobutanedioate?

The InChIKey is WRSYAWQAAWSTIM-UZRXTVHGSA-N. The full InChI is InChI=1S/C29H41FN2O12/c1-26-8-7-17(33)11-16(26)5-6-18-19-12-21(34)29(39,27(19,2)14-22(35)28(18,26)30)23(36)15-43-24(37)13-20(31)25(38)42-9-3-4-10-44-32(40)41/h7-8,11,18-22,34-35,39-41H,3-6,9-10,12-15,31H2,1-2H3/t18-,19-,20?,21+,22-,26-,27-,28?,29-/m0/s1.

What are the key properties of 1-O-[4-(dihydroxyamino)oxybutyl] 4-O-[2-[(8S,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-aminobutanedioate?

1-O-[4-(dihydroxyamino)oxybutyl] 4-O-[2-[(8S,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-aminobutanedioate has a molecular weight of 628.65 g/mol, XLogP of 0.22, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[4-(dihydroxyamino)oxybutyl] 4-O-[2-[(8S,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-aminobutanedioate is sourced from PubChem (CID 89250125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).