tert-butyl 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoate

C41H48N2O8 — CID 71531850

About tert-butyl 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoate

tert-butyl 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoate (PubChem CID 71531850) has the molecular formula C41H48N2O8 and a molecular weight of 696.84 g/mol. Its IUPAC name is tert-butyl 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoate
• PubChem CID: 71531850
• Molecular Formula: C41H48N2O8
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.34
• IUPAC Name: tert-butyl 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(/N=N/c2ccccc2CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)cc1
• InChI: InChI=1S/C41H48N2O8/c1-38(2,3)51-37(48)26-10-14-28(15-11-26)42-43-32-9-7-6-8-25(32)12-17-35(47)50-24-34(46)41(49)21-19-31-30-16-13-27-22-29(44)18-20-39(27,4)36(30)33(45)23-40(31,41)5/h6-11,14-15,18,20,22,30-31,33,36,45,49H,12-13,16-17,19,21,23-24H2,1-5H3/b43-42+/t30-,31-,33-,36+,39-,40-,41-/m0/s1
• InChIKey: OTVNTBNLXJAIGD-VYICYLAPSA-N
• XLogP: 7.11
• TPSA: 151.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoate?

The IUPAC name of tert-butyl 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoate (CID 71531850) is tert-butyl 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoate.

What is the SMILES notation for tert-butyl 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoate?

The canonical SMILES for tert-butyl 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoate is CC(C)(C)OC(=O)c1ccc(/N=N/c2ccccc2CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)cc1.

What is the InChIKey of tert-butyl 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoate?

The InChIKey is OTVNTBNLXJAIGD-VYICYLAPSA-N. The full InChI is InChI=1S/C41H48N2O8/c1-38(2,3)51-37(48)26-10-14-28(15-11-26)42-43-32-9-7-6-8-25(32)12-17-35(47)50-24-34(46)41(49)21-19-31-30-16-13-27-22-29(44)18-20-39(27,4)36(30)33(45)23-40(31,41)5/h6-11,14-15,18,20,22,30-31,33,36,45,49H,12-13,16-17,19,21,23-24H2,1-5H3/b43-42+/t30-,31-,33-,36+,39-,40-,41-/m0/s1.

What are the key properties of tert-butyl 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoate?

tert-butyl 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoate has a molecular weight of 696.84 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[3-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]benzoate is sourced from PubChem (CID 71531850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).