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

C55H78O8 — CID 161396386

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

4-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-butane-1,2,4-tricarboxylate (PubChem CID 161396386) has the molecular formula C55H78O8 and a molecular weight of 867.22 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-butane-1,2,4-tricarboxylate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-butane-1,2,4-tricarboxylate
• PubChem CID: 161396386
• Molecular Formula: C55H78O8
• Molecular Weight: 867.22 g/mol
• Exact Mass: 866.57
• IUPAC Name: 4-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-butane-1,2,4-tricarboxylate
• SMILES: C[C@H](CCCCC(=O)OC(C)(C)C)C1CCC2C3CCC4C[C@H](OC(=O)[C@@H](CCC(=O)OC(C)(C)C)CC(=O)OCC5c6ccccc6-c6ccccc65)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C55H78O8/c1-35(16-10-15-21-48(56)62-52(2,3)4)45-25-26-46-43-24-23-37-33-38(28-30-54(37,8)47(43)29-31-55(45,46)9)61-51(59)36(22-27-49(57)63-53(5,6)7)32-50(58)60-34-44-41-19-13-11-17-39(41)40-18-12-14-20-42(40)44/h11-14,17-20,35-38,43-47H,10,15-16,21-34H2,1-9H3/t35-,36+,37?,38-,43?,45?,46?,47?,54+,55-/m1/s1
• InChIKey: HHDQELKUSAEMEC-NCYWSIPZSA-N
• XLogP: 12.58
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.22
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-butane-1,2,4-tricarboxylate (CID 161396386) is 4-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-butane-1,2,4-tricarboxylate.

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

The canonical SMILES for 4-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-butane-1,2,4-tricarboxylate is C[C@H](CCCCC(=O)OC(C)(C)C)C1CCC2C3CCC4C[C@H](OC(=O)[C@@H](CCC(=O)OC(C)(C)C)CC(=O)OCC5c6ccccc6-c6ccccc65)CC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is HHDQELKUSAEMEC-NCYWSIPZSA-N. The full InChI is InChI=1S/C55H78O8/c1-35(16-10-15-21-48(56)62-52(2,3)4)45-25-26-46-43-24-23-37-33-38(28-30-54(37,8)47(43)29-31-55(45,46)9)61-51(59)36(22-27-49(57)63-53(5,6)7)32-50(58)60-34-44-41-19-13-11-17-39(41)40-18-12-14-20-42(40)44/h11-14,17-20,35-38,43-47H,10,15-16,21-34H2,1-9H3/t35-,36+,37?,38-,43?,45?,46?,47?,54+,55-/m1/s1.

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

4-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-butane-1,2,4-tricarboxylate has a molecular weight of 867.22 g/mol, XLogP of 12.58, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 2-O-[(3R,10S,13R)-10,13-dimethyl-17-[(2R)-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-(9H-fluoren-9-ylmethyl) (2S)-butane-1,2,4-tricarboxylate is sourced from PubChem (CID 161396386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).