acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate

C23H30O4 — CID 143220841

About acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate

acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 143220841) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 143220841
• Molecular Formula: C23H30O4
• Molecular Weight: 370.49 g/mol
• Exact Mass: 370.21
• IUPAC Name: acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: C#C.COC(=O)[C@H]1CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)C[C@@]21C
• InChI: InChI=1S/C21H28O4.C2H2/c1-20-9-8-13(22)10-12(20)4-5-14-15-6-7-16(19(24)25-3)21(15,2)11-17(23)18(14)20;1-2/h8-10,14-18,23H,4-7,11H2,1-3H3;1-2H/t14?,15?,16-,17?,18?,20?,21+;/m1./s1
• InChIKey: CHEBUIKAVQJXDY-FXTHERMQSA-N
• XLogP: 3.30
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.49
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 143220841) is acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate is C#C.COC(=O)[C@H]1CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)C[C@@]21C.

What is the InChIKey of acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is CHEBUIKAVQJXDY-FXTHERMQSA-N. The full InChI is InChI=1S/C21H28O4.C2H2/c1-20-9-8-13(22)10-12(20)4-5-14-15-6-7-16(19(24)25-3)21(15,2)11-17(23)18(14)20;1-2/h8-10,14-18,23H,4-7,11H2,1-3H3;1-2H/t14?,15?,16-,17?,18?,20?,21+;/m1./s1.

What are the key properties of acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?

acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 370.49 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;methyl (13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 143220841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).