2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate

C25H32O3 — CID 56984845

About 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate

2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate (PubChem CID 56984845) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate.

Molecular Properties

• Compound Name: 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate
• PubChem CID: 56984845
• Molecular Formula: C25H32O3
• Molecular Weight: 380.53 g/mol
• Exact Mass: 380.24
• IUPAC Name: 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate
• SMILES: CCCC(=O)OC#C[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C
• InChI: InChI=1S/C25H32O3/c1-4-5-23(27)28-15-12-17-7-9-21-20-8-6-18-16-19(26)10-13-25(18,3)22(20)11-14-24(17,21)2/h11,16-17,20-21H,4-10,13-14H2,1-3H3/t17-,20-,21-,24+,25-/m0/s1
• InChIKey: MTRWOSIXLIIXJY-DDNPLQQISA-N
• XLogP: 5.36
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.53
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate?

The IUPAC name of 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate (CID 56984845) is 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate.

What is the SMILES notation for 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate?

The canonical SMILES for 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate is CCCC(=O)OC#C[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C.

What is the InChIKey of 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate?

The InChIKey is MTRWOSIXLIIXJY-DDNPLQQISA-N. The full InChI is InChI=1S/C25H32O3/c1-4-5-23(27)28-15-12-17-7-9-21-20-8-6-18-16-19(26)10-13-25(18,3)22(20)11-14-24(17,21)2/h11,16-17,20-21H,4-10,13-14H2,1-3H3/t17-,20-,21-,24+,25-/m0/s1.

What are the key properties of 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate?

2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate has a molecular weight of 380.53 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,10S,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethynyl butanoate is sourced from PubChem (CID 56984845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).