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

C24H32O4 — CID 143220879

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

acetylene;methyl (17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 143220879) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is acetylene;methyl (17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: acetylene;methyl (17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 143220879
• Molecular Formula: C24H32O4
• Molecular Weight: 384.52 g/mol
• Exact Mass: 384.23
• IUPAC Name: acetylene;methyl (17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
• SMILES: C#C.COC(=O)[C@H]1CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C
• InChI: InChI=1S/C22H30O4.C2H2/c1-12-9-14-15-5-6-16(20(25)26-4)22(15,3)11-18(24)19(14)21(2)8-7-13(23)10-17(12)21;1-2/h7-8,10,12,14-16,18-19,24H,5-6,9,11H2,1-4H3;1-2H/t12?,14?,15?,16-,18?,19?,21?,22?;/m1./s1
• InChIKey: WZVMXPBGAZYRQO-RZCDLVOKSA-N
• XLogP: 3.55
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.52
LogP ≤ 5	3.55
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 (17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of acetylene;methyl (17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate (CID 143220879) is acetylene;methyl (17S)-11-hydroxy-6,10,13-trimethyl-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 (17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for acetylene;methyl (17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate is C#C.COC(=O)[C@H]1CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C.

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

The InChIKey is WZVMXPBGAZYRQO-RZCDLVOKSA-N. The full InChI is InChI=1S/C22H30O4.C2H2/c1-12-9-14-15-5-6-16(20(25)26-4)22(15,3)11-18(24)19(14)21(2)8-7-13(23)10-17(12)21;1-2/h7-8,10,12,14-16,18-19,24H,5-6,9,11H2,1-4H3;1-2H/t12?,14?,15?,16-,18?,19?,21?,22?;/m1./s1.

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

acetylene;methyl (17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;methyl (17S)-11-hydroxy-6,10,13-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 143220879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).