bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate

C44H48O6 — CID 91348249

About bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate

bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate (PubChem CID 91348249) has the molecular formula C44H48O6 and a molecular weight of 672.86 g/mol. Its IUPAC name is bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate.

Molecular Properties

• Compound Name: bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate
• PubChem CID: 91348249
• Molecular Formula: C44H48O6
• Molecular Weight: 672.86 g/mol
• Exact Mass: 672.35
• IUPAC Name: bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate
• SMILES: C#C[C@]1(O)CCC2C3CCc4cc(OC(=O)C=CC(=O)Oc5ccc6c(c5)CCC5C6CC[C@@]6(C)C5CC[C@@]6(O)C#C)ccc4C3CC[C@@]21C
• InChI: InChI=1S/C44H48O6/c1-5-43(47)23-19-37-35-11-7-27-25-29(9-13-31(27)33(35)17-21-41(37,43)3)49-39(45)15-16-40(46)50-30-10-14-32-28(26-30)8-12-36-34(32)18-22-42(4)38(36)20-24-44(42,48)6-2/h1-2,9-10,13-16,25-26,33-38,47-48H,7-8,11-12,17-24H2,3-4H3/t33?,34?,35?,36?,37?,38?,41-,42-,43-,44-/m0/s1
• InChIKey: JPUIRJPRCVHIOH-OWDZIZFFSA-N
• XLogP: 7.19
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.86
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate?

The IUPAC name of bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate (CID 91348249) is bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate.

What is the SMILES notation for bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate?

The canonical SMILES for bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate is C#C[C@]1(O)CCC2C3CCc4cc(OC(=O)C=CC(=O)Oc5ccc6c(c5)CCC5C6CC[C@@]6(C)C5CC[C@@]6(O)C#C)ccc4C3CC[C@@]21C.

What is the InChIKey of bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate?

The InChIKey is JPUIRJPRCVHIOH-OWDZIZFFSA-N. The full InChI is InChI=1S/C44H48O6/c1-5-43(47)23-19-37-35-11-7-27-25-29(9-13-31(27)33(35)17-21-41(37,43)3)49-39(45)15-16-40(46)50-30-10-14-32-28(26-30)8-12-36-34(32)18-22-42(4)38(36)20-24-44(42,48)6-2/h1-2,9-10,13-16,25-26,33-38,47-48H,7-8,11-12,17-24H2,3-4H3/t33?,34?,35?,36?,37?,38?,41-,42-,43-,44-/m0/s1.

What are the key properties of bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate?

bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate has a molecular weight of 672.86 g/mol, XLogP of 7.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate is sourced from PubChem (CID 91348249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).