tert-butyl 5-[[2-[3-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]-2-hydroxybenzoate

C41H48N2O9 — CID 136657752

About tert-butyl 5-[[2-[3-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]-2-hydroxybenzoate

tert-butyl 5-[[2-[3-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]-2-hydroxybenzoate (PubChem CID 136657752) has the molecular formula C41H48N2O9 and a molecular weight of 712.84 g/mol. Its IUPAC name is tert-butyl 5-[[2-[3-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]-2-hydroxybenzoate.

Molecular Properties

• Compound Name: tert-butyl 5-[[2-[3-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]-2-hydroxybenzoate
• PubChem CID: 136657752
• Molecular Formula: C41H48N2O9
• Molecular Weight: 712.84 g/mol
• Exact Mass: 712.34
• IUPAC Name: tert-butyl 5-[[2-[3-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]-2-hydroxybenzoate
• SMILES: CC(C)(C)OC(=O)c1cc(/N=N/c2ccccc2CCC(=O)OCC(=O)C2(O)CCC3C4CC=C5CC(=O)C=CC5(C)C4C(O)CC32C)ccc1O
• InChI: InChI=1S/C41H48N2O9/c1-38(2,3)52-37(49)29-21-26(12-14-32(29)45)42-43-31-9-7-6-8-24(31)10-15-35(48)51-23-34(47)41(50)19-17-30-28-13-11-25-20-27(44)16-18-39(25,4)36(28)33(46)22-40(30,41)5/h6-9,11-12,14,16,18,21,28,30,33,36,45-46,50H,10,13,15,17,19-20,22-23H2,1-5H3/b43-42+
• InChIKey: MOHSNWCVZQJMLU-HBSCQBRPSA-N
• XLogP: 6.82
• TPSA: 172.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.84
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[2-[3-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]-2-hydroxybenzoate?

The IUPAC name of tert-butyl 5-[[2-[3-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]-2-hydroxybenzoate (CID 136657752) is tert-butyl 5-[[2-[3-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]-2-hydroxybenzoate.

What is the SMILES notation for tert-butyl 5-[[2-[3-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]-2-hydroxybenzoate?

The canonical SMILES for tert-butyl 5-[[2-[3-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]-2-hydroxybenzoate is CC(C)(C)OC(=O)c1cc(/N=N/c2ccccc2CCC(=O)OCC(=O)C2(O)CCC3C4CC=C5CC(=O)C=CC5(C)C4C(O)CC32C)ccc1O.

What is the InChIKey of tert-butyl 5-[[2-[3-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]-2-hydroxybenzoate?

The InChIKey is MOHSNWCVZQJMLU-HBSCQBRPSA-N. The full InChI is InChI=1S/C41H48N2O9/c1-38(2,3)52-37(49)29-21-26(12-14-32(29)45)42-43-31-9-7-6-8-24(31)10-15-35(48)51-23-34(47)41(50)19-17-30-28-13-11-25-20-27(44)16-18-39(25,4)36(28)33(46)22-40(30,41)5/h6-9,11-12,14,16,18,21,28,30,33,36,45-46,50H,10,13,15,17,19-20,22-23H2,1-5H3/b43-42+.

What are the key properties of tert-butyl 5-[[2-[3-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]-2-hydroxybenzoate?

tert-butyl 5-[[2-[3-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]-2-hydroxybenzoate has a molecular weight of 712.84 g/mol, XLogP of 6.82, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[2-[3-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-3-oxopropyl]phenyl]diazenyl]-2-hydroxybenzoate is sourced from PubChem (CID 136657752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).