[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-[3,4-bis[(dihydroxyamino)oxy]butanoylamino]acetate

C27H38FN3O12 — CID 89250236

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-[3,4-bis[(dihydroxyamino)oxy]butanoylamino]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-[3,4-bis[(dihydroxyamino)oxy]butanoylamino]acetate (PubChem CID 89250236) has the molecular formula C27H38FN3O12 and a molecular weight of 615.61 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-[3,4-bis[(dihydroxyamino)oxy]butanoylamino]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-[3,4-bis[(dihydroxyamino)oxy]butanoylamino]acetate
• PubChem CID: 89250236
• Molecular Formula: C27H38FN3O12
• Molecular Weight: 615.61 g/mol
• Exact Mass: 615.24
• 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-[3,4-bis[(dihydroxyamino)oxy]butanoylamino]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)CC(CON(O)O)ON(O)O
• InChI: InChI=1S/C27H38FN3O12/c1-25-11-22(34)27(28)19(4-3-15-9-16(32)7-8-26(15,27)2)18(25)5-6-20(25)21(33)14-41-24(36)12-29-23(35)10-17(43-31(39)40)13-42-30(37)38/h7-9,17-20,22,34,37-40H,3-6,10-14H2,1-2H3,(H,29,35)/t17?,18?,19-,20?,22-,25-,26-,27?/m0/s1
• InChIKey: VNGWEUOSFNIFNB-JXMVSQRNSA-N
• XLogP: 0.98
• TPSA: 215.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.61
LogP ≤ 5	0.98
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-[3,4-bis[(dihydroxyamino)oxy]butanoylamino]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-[3,4-bis[(dihydroxyamino)oxy]butanoylamino]acetate (CID 89250236) 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-[3,4-bis[(dihydroxyamino)oxy]butanoylamino]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-[3,4-bis[(dihydroxyamino)oxy]butanoylamino]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-[3,4-bis[(dihydroxyamino)oxy]butanoylamino]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)CC(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-[3,4-bis[(dihydroxyamino)oxy]butanoylamino]acetate?

The InChIKey is VNGWEUOSFNIFNB-JXMVSQRNSA-N. The full InChI is InChI=1S/C27H38FN3O12/c1-25-11-22(34)27(28)19(4-3-15-9-16(32)7-8-26(15,27)2)18(25)5-6-20(25)21(33)14-41-24(36)12-29-23(35)10-17(43-31(39)40)13-42-30(37)38/h7-9,17-20,22,34,37-40H,3-6,10-14H2,1-2H3,(H,29,35)/t17?,18?,19-,20?,22-,25-,26-,27?/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-[3,4-bis[(dihydroxyamino)oxy]butanoylamino]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-[3,4-bis[(dihydroxyamino)oxy]butanoylamino]acetate has a molecular weight of 615.61 g/mol, XLogP of 0.98, 12 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-[3,4-bis[(dihydroxyamino)oxy]butanoylamino]acetate is sourced from PubChem (CID 89250236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).