4-O-tert-butyl 2-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] 1-O-(9H-fluoren-9-ylmethyl) (2R)-butane-1,2,4-tricarboxylate

C52H72O8 — CID 157101486

About 4-O-tert-butyl 2-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] 1-O-(9H-fluoren-9-ylmethyl) (2R)-butane-1,2,4-tricarboxylate

4-O-tert-butyl 2-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] 1-O-(9H-fluoren-9-ylmethyl) (2R)-butane-1,2,4-tricarboxylate (PubChem CID 157101486) has the molecular formula C52H72O8 and a molecular weight of 825.14 g/mol. Its IUPAC name is 4-O-tert-butyl 2-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] 1-O-(9H-fluoren-9-ylmethyl) (2R)-butane-1,2,4-tricarboxylate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 2-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] 1-O-(9H-fluoren-9-ylmethyl) (2R)-butane-1,2,4-tricarboxylate
• PubChem CID: 157101486
• Molecular Formula: C52H72O8
• Molecular Weight: 825.14 g/mol
• Exact Mass: 824.52
• IUPAC Name: 4-O-tert-butyl 2-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] 1-O-(9H-fluoren-9-ylmethyl) (2R)-butane-1,2,4-tricarboxylate
• SMILES: C[C@H](CC(=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/C52H72O8/c1-32(28-47(55)60-50(5,6)7)42-21-22-43-40-20-19-34-30-35(24-26-51(34,8)44(40)25-27-52(42,43)9)58-48(56)33(18-23-45(53)59-49(2,3)4)29-46(54)57-31-41-38-16-12-10-14-36(38)37-15-11-13-17-39(37)41/h10-17,32-35,40-44H,18-31H2,1-9H3/t32-,33-,34?,35-,40?,42?,43?,44?,51+,52-/m1/s1
• InChIKey: XXWSOPQVHNGHOM-QBNOIGCXSA-N
• XLogP: 11.41
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.14
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-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] 1-O-(9H-fluoren-9-ylmethyl) (2R)-butane-1,2,4-tricarboxylate?

The IUPAC name of 4-O-tert-butyl 2-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] 1-O-(9H-fluoren-9-ylmethyl) (2R)-butane-1,2,4-tricarboxylate (CID 157101486) is 4-O-tert-butyl 2-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] 1-O-(9H-fluoren-9-ylmethyl) (2R)-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)-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] 1-O-(9H-fluoren-9-ylmethyl) (2R)-butane-1,2,4-tricarboxylate?

The canonical SMILES for 4-O-tert-butyl 2-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] 1-O-(9H-fluoren-9-ylmethyl) (2R)-butane-1,2,4-tricarboxylate is C[C@H](CC(=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)-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] 1-O-(9H-fluoren-9-ylmethyl) (2R)-butane-1,2,4-tricarboxylate?

The InChIKey is XXWSOPQVHNGHOM-QBNOIGCXSA-N. The full InChI is InChI=1S/C52H72O8/c1-32(28-47(55)60-50(5,6)7)42-21-22-43-40-20-19-34-30-35(24-26-51(34,8)44(40)25-27-52(42,43)9)58-48(56)33(18-23-45(53)59-49(2,3)4)29-46(54)57-31-41-38-16-12-10-14-36(38)37-15-11-13-17-39(37)41/h10-17,32-35,40-44H,18-31H2,1-9H3/t32-,33-,34?,35-,40?,42?,43?,44?,51+,52-/m1/s1.

What are the key properties of 4-O-tert-butyl 2-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] 1-O-(9H-fluoren-9-ylmethyl) (2R)-butane-1,2,4-tricarboxylate?

4-O-tert-butyl 2-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] 1-O-(9H-fluoren-9-ylmethyl) (2R)-butane-1,2,4-tricarboxylate has a molecular weight of 825.14 g/mol, XLogP of 11.41, 12 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)-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] 1-O-(9H-fluoren-9-ylmethyl) (2R)-butane-1,2,4-tricarboxylate is sourced from PubChem (CID 157101486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).