(8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C26H28O — CID 57157083

IUPAC(8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1C=CC3=CC(=O)CC[C@@H]3[C@H]1[C@@H](C#Cc1ccccc1)C2
InChIInChI=1S/C26H28O/c1-26-15-5-8-24(26)23-13-11-19-16-21(27)12-14-22(19)25(23)20(17-26)10-9-18-6-3-2-4-7-18/h2-4,6-7,11,13,16,20,22-25H,5,8,12,14-15,17H2,1H3/t20-,22-,23-,24-,25+,26-/m0/s1
InChIKeyHBSDWHGSOHSQPU-XORQXOLISA-N
MW356.51 g/mol
LogP5.57
Rot. Bonds

About (8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 57157083) has the molecular formula C26H28O and a molecular weight of 356.51 g/mol. Its IUPAC name is (8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID57157083
Molecular FormulaC26H28O
Molecular Weight356.51 g/mol
Exact Mass356.21
IUPAC Name(8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1C=CC3=CC(=O)CC[C@@H]3[C@H]1[C@@H](C#Cc1ccccc1)C2
InChIInChI=1S/C26H28O/c1-26-15-5-8-24(26)23-13-11-19-16-21(27)12-14-22(19)25(23)20(17-26)10-9-18-6-3-2-4-7-18/h2-4,6-7,11,13,16,20,22-25H,5,8,12,14-15,17H2,1H3/t20-,22-,23-,24-,25+,26-/m0/s1
InChIKeyHBSDWHGSOHSQPU-XORQXOLISA-N
XLogP5.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 57157083) is (8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@@]12CCC[C@H]1[C@@H]1C=CC3=CC(=O)CC[C@@H]3[C@H]1[C@@H](C#Cc1ccccc1)C2.
What is the InChIKey of (8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is HBSDWHGSOHSQPU-XORQXOLISA-N. The full InChI is InChI=1S/C26H28O/c1-26-15-5-8-24(26)23-13-11-19-16-21(27)12-14-22(19)25(23)20(17-26)10-9-18-6-3-2-4-7-18/h2-4,6-7,11,13,16,20,22-25H,5,8,12,14-15,17H2,1H3/t20-,22-,23-,24-,25+,26-/m0/s1.
What are the key properties of (8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 356.51 g/mol, XLogP of 5.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,11S,13S,14S)-13-methyl-11-(2-phenylethynyl)-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57157083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).