4-O-tert-butyl 1-O-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-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

C36H61NO6 — CID 140901442

About 4-O-tert-butyl 1-O-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-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-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-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 140901442) has the molecular formula C36H61NO6 and a molecular weight of 603.89 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-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-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-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: 140901442
• Molecular Formula: C36H61NO6
• Molecular Weight: 603.89 g/mol
• Exact Mass: 603.45
• IUPAC Name: 4-O-tert-butyl 1-O-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-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](CCC(=O)OC(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)[C@@H](N)CC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C36H61NO6/c1-22(10-15-30(38)42-33(2,3)4)26-13-14-27-25-12-11-23-20-24(16-18-35(23,8)28(25)17-19-36(26,27)9)41-32(40)29(37)21-31(39)43-34(5,6)7/h22-29H,10-21,37H2,1-9H3/t22-,23-,24+,25+,26?,27+,28+,29+,35+,36-/m1/s1
• InChIKey: OJLWPHDMIJXMRN-XEDUICIPSA-N
• XLogP: 7.37
• TPSA: 104.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.89
LogP ≤ 5	7.37
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-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-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-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-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 140901442) is 4-O-tert-butyl 1-O-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-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-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-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-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-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](CCC(=O)OC(C)(C)C)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(=O)[C@@H](N)CC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 4-O-tert-butyl 1-O-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-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 OJLWPHDMIJXMRN-XEDUICIPSA-N. The full InChI is InChI=1S/C36H61NO6/c1-22(10-15-30(38)42-33(2,3)4)26-13-14-27-25-12-11-23-20-24(16-18-35(23,8)28(25)17-19-36(26,27)9)41-32(40)29(37)21-31(39)43-34(5,6)7/h22-29H,10-21,37H2,1-9H3/t22-,23-,24+,25+,26?,27+,28+,29+,35+,36-/m1/s1.

What are the key properties of 4-O-tert-butyl 1-O-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-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-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-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 603.89 g/mol, XLogP of 7.37, 8 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-[(3S,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-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 140901442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).