[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(dimethoxymethyl)benzoyl]oxy-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-4-carboxylate

C40H55N3O7 — CID 45258165

About [(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(dimethoxymethyl)benzoyl]oxy-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-4-carboxylate

[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(dimethoxymethyl)benzoyl]oxy-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-4-carboxylate (PubChem CID 45258165) has the molecular formula C40H55N3O7 and a molecular weight of 689.89 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(dimethoxymethyl)benzoyl]oxy-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(dimethoxymethyl)benzoyl]oxy-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-4-carboxylate
• PubChem CID: 45258165
• Molecular Formula: C40H55N3O7
• Molecular Weight: 689.89 g/mol
• Exact Mass: 689.40
• IUPAC Name: [(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(dimethoxymethyl)benzoyl]oxy-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-4-carboxylate
• SMILES: COC(OC)c1cccc(C(=O)O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@H](OC(=O)c3ccncc3)[C@]3(C)[C@@H]([C@H](C)CCC(=O)NN)CC[C@@H]43)C2)c1
• InChI: InChI=1S/C40H55N3O7/c1-24(9-14-35(44)43-41)31-12-13-32-30-11-10-28-22-29(49-37(46)26-7-6-8-27(21-26)38(47-4)48-5)15-18-39(28,2)33(30)23-34(40(31,32)3)50-36(45)25-16-19-42-20-17-25/h6-8,16-17,19-21,24,28-34,38H,9-15,18,22-23,41H2,1-5H3,(H,43,44)/t24-,28-,29+,30+,31-,32+,33+,34+,39+,40-/m1/s1
• InChIKey: DZFQHUUREUSDEJ-TUEGERRLSA-N
• XLogP: 6.80
• TPSA: 139.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.89
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(dimethoxymethyl)benzoyl]oxy-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-4-carboxylate?

The IUPAC name of [(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(dimethoxymethyl)benzoyl]oxy-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-4-carboxylate (CID 45258165) is [(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(dimethoxymethyl)benzoyl]oxy-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-4-carboxylate.

What is the SMILES notation for [(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(dimethoxymethyl)benzoyl]oxy-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-4-carboxylate?

The canonical SMILES for [(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(dimethoxymethyl)benzoyl]oxy-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-4-carboxylate is COC(OC)c1cccc(C(=O)O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3C[C@H](OC(=O)c3ccncc3)[C@]3(C)[C@@H]([C@H](C)CCC(=O)NN)CC[C@@H]43)C2)c1.

What is the InChIKey of [(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(dimethoxymethyl)benzoyl]oxy-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-4-carboxylate?

The InChIKey is DZFQHUUREUSDEJ-TUEGERRLSA-N. The full InChI is InChI=1S/C40H55N3O7/c1-24(9-14-35(44)43-41)31-12-13-32-30-11-10-28-22-29(49-37(46)26-7-6-8-27(21-26)38(47-4)48-5)15-18-39(28,2)33(30)23-34(40(31,32)3)50-36(45)25-16-19-42-20-17-25/h6-8,16-17,19-21,24,28-34,38H,9-15,18,22-23,41H2,1-5H3,(H,43,44)/t24-,28-,29+,30+,31-,32+,33+,34+,39+,40-/m1/s1.

What are the key properties of [(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(dimethoxymethyl)benzoyl]oxy-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-4-carboxylate?

[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(dimethoxymethyl)benzoyl]oxy-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-4-carboxylate has a molecular weight of 689.89 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8R,9S,10S,12S,13R,14S,17R)-3-[3-(dimethoxymethyl)benzoyl]oxy-17-[(2R)-5-hydrazinyl-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] pyridine-4-carboxylate is sourced from PubChem (CID 45258165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).