[(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate

C31H46N2O15 — CID 89100852

About [(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate

[(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate (PubChem CID 89100852) has the molecular formula C31H46N2O15 and a molecular weight of 686.71 g/mol. Its IUPAC name is [(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate.

Molecular Properties

• Compound Name: [(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate
• PubChem CID: 89100852
• Molecular Formula: C31H46N2O15
• Molecular Weight: 686.71 g/mol
• Exact Mass: 686.29
• IUPAC Name: [(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate
• SMILES: CC12C[C@H](O)[C@H]3C(CCC4=CC(=O)C=C[C@@]43C)C1CC[C@]2(OC(=O)CCCON(O)O)C(=O)COC(=O)COCCOCCON(O)O
• InChI: InChI=1S/C31H46N2O15/c1-29-9-7-21(34)16-20(29)5-6-22-23-8-10-31(30(23,2)17-24(35)28(22)29,48-26(37)4-3-11-46-32(39)40)25(36)18-45-27(38)19-44-13-12-43-14-15-47-33(41)42/h7,9,16,22-24,28,35,39-42H,3-6,8,10-15,17-19H2,1-2H3/t22?,23?,24-,28+,29-,30?,31-/m0/s1
• InChIKey: DXBRAAUVDWUZJD-VURFXXIUSA-N
• XLogP: 1.50
• TPSA: 231.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.71
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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 [(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate?

The IUPAC name of [(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate (CID 89100852) is [(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate.

What is the SMILES notation for [(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate?

The canonical SMILES for [(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate is CC12C[C@H](O)[C@H]3C(CCC4=CC(=O)C=C[C@@]43C)C1CC[C@]2(OC(=O)CCCON(O)O)C(=O)COC(=O)COCCOCCON(O)O.

What is the InChIKey of [(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate?

The InChIKey is DXBRAAUVDWUZJD-VURFXXIUSA-N. The full InChI is InChI=1S/C31H46N2O15/c1-29-9-7-21(34)16-20(29)5-6-22-23-8-10-31(30(23,2)17-24(35)28(22)29,48-26(37)4-3-11-46-32(39)40)25(36)18-45-27(38)19-44-13-12-43-14-15-47-33(41)42/h7,9,16,22-24,28,35,39-42H,3-6,8,10-15,17-19H2,1-2H3/t22?,23?,24-,28+,29-,30?,31-/m0/s1.

What are the key properties of [(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate?

[(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate has a molecular weight of 686.71 g/mol, XLogP of 1.50, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S,10R,11S,17R)-17-[2-[2-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]acetyl]oxyacetyl]-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 4-(dihydroxyamino)oxybutanoate is sourced from PubChem (CID 89100852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).