4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate

C35H59NO6 — CID 126641272

About 4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate

4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate (PubChem CID 126641272) has the molecular formula C35H59NO6 and a molecular weight of 589.86 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate
• PubChem CID: 126641272
• Molecular Formula: C35H59NO6
• Molecular Weight: 589.86 g/mol
• Exact Mass: 589.43
• IUPAC Name: 4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate
• SMILES: C[C@H](CC(=O)OC(C)(C)C)C1CCC2C3CCC4C[C@H](OC(=O)[C@@H](N)CC(=O)OC(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C35H59NO6/c1-21(18-29(37)41-32(2,3)4)25-12-13-26-24-11-10-22-19-23(14-16-34(22,8)27(24)15-17-35(25,26)9)40-31(39)28(36)20-30(38)42-33(5,6)7/h21-28H,10-20,36H2,1-9H3/t21-,22?,23-,24?,25?,26?,27?,28+,34+,35-/m1/s1
• InChIKey: MCAQCXVMHYTYLM-FDLFONHYSA-N
• XLogP: 6.98
• TPSA: 104.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.86
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate?

The IUPAC name of 4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate (CID 126641272) is 4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate.

What is the SMILES notation for 4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate?

The canonical SMILES for 4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate is C[C@H](CC(=O)OC(C)(C)C)C1CCC2C3CCC4C[C@H](OC(=O)[C@@H](N)CC(=O)OC(C)(C)C)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate?

The InChIKey is MCAQCXVMHYTYLM-FDLFONHYSA-N. The full InChI is InChI=1S/C35H59NO6/c1-21(18-29(37)41-32(2,3)4)25-12-13-26-24-11-10-22-19-23(14-16-34(22,8)27(24)15-17-35(25,26)9)40-31(39)28(36)20-30(38)42-33(5,6)7/h21-28H,10-20,36H2,1-9H3/t21-,22?,23-,24?,25?,26?,27?,28+,34+,35-/m1/s1.

What are the key properties of 4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate?

4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate has a molecular weight of 589.86 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-aminobutanedioate is sourced from PubChem (CID 126641272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).