(10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C23H30O — CID 59976962

About (10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 59976962) has the molecular formula C23H30O and a molecular weight of 322.49 g/mol. Its IUPAC name is (10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 59976962
• Molecular Formula: C23H30O
• Molecular Weight: 322.49 g/mol
• Exact Mass: 322.23
• IUPAC Name: (10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC#CC1=CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12CC
• InChI: InChI=1S/C23H30O/c1-4-6-16-8-10-21-19-9-7-17-15-18(24)11-13-22(17,3)20(19)12-14-23(16,21)5-2/h8,15,19-21H,5,7,9-14H2,1-3H3/t19?,20?,21?,22-,23+/m0/s1
• InChIKey: XUXILPASTDLUMU-QYKBZSJISA-N
• XLogP: 5.47
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	322.49
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 59976962) is (10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is CC#CC1=CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@]12CC.

What is the InChIKey of (10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is XUXILPASTDLUMU-QYKBZSJISA-N. The full InChI is InChI=1S/C23H30O/c1-4-6-16-8-10-21-19-9-7-17-15-18(24)11-13-22(17,3)20(19)12-14-23(16,21)5-2/h8,15,19-21H,5,7,9-14H2,1-3H3/t19?,20?,21?,22-,23+/m0/s1.

What are the key properties of (10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?

(10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 322.49 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,13S)-13-ethyl-10-methyl-17-prop-1-ynyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 59976962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).