[(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid

C25H37N3O9 — CID 87709951

About [(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid

[(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid (PubChem CID 87709951) has the molecular formula C25H37N3O9 and a molecular weight of 523.58 g/mol. Its IUPAC name is [(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid.

Molecular Properties

• Compound Name: [(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid
• PubChem CID: 87709951
• Molecular Formula: C25H37N3O9
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.25
• IUPAC Name: [(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid
• SMILES: C[C@]12CCC(=NOCCN)CC1[C@H](O[N+](=O)[O-])CC1C2CC[C@]2(C)C(=O)CCC12.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C21H33N3O5.C4H4O4/c1-20-7-5-13(23-28-10-9-22)11-17(20)18(29-24(26)27)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20;5-3(6)1-2-4(7)8/h14-18H,3-12,22H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14?,15?,16?,17?,18-,20-,21+;/m1./s1
• InChIKey: ALFLWYDYMGRQRZ-KMDRMIDPSA-N
• XLogP: 2.83
• TPSA: 191.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid?

The IUPAC name of [(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid (CID 87709951) is [(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid.

What is the SMILES notation for [(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid?

The canonical SMILES for [(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid is C[C@]12CCC(=NOCCN)CC1[C@H](O[N+](=O)[O-])CC1C2CC[C@]2(C)C(=O)CCC12.O=C(O)/C=C/C(=O)O.

What is the InChIKey of [(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid?

The InChIKey is ALFLWYDYMGRQRZ-KMDRMIDPSA-N. The full InChI is InChI=1S/C21H33N3O5.C4H4O4/c1-20-7-5-13(23-28-10-9-22)11-17(20)18(29-24(26)27)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20;5-3(6)1-2-4(7)8/h14-18H,3-12,22H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t14?,15?,16?,17?,18-,20-,21+;/m1./s1.

What are the key properties of [(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid?

[(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid has a molecular weight of 523.58 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid is sourced from PubChem (CID 87709951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).