(9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

C21H26O2 — CID 71315326

IUPAC(9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)CCC2=C3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21CC
InChIInChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-17,23H,3,5-12H2,1H3/t16-,17+,20+,21-/m0/s1
InChIKeyPIGNQOCLJHWTGZ-NLEAXPPASA-N
MW310.44 g/mol
LogP3.95
Rot. Bonds1

About (9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one

(9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 71315326) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID71315326
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)CCC2=C3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21CC
InChIInChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-17,23H,3,5-12H2,1H3/t16-,17+,20+,21-/m0/s1
InChIKeyPIGNQOCLJHWTGZ-NLEAXPPASA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 71315326) is (9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one is C#C[C@]1(O)CCC2=C3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21CC.
What is the InChIKey of (9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is PIGNQOCLJHWTGZ-NLEAXPPASA-N. The full InChI is InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-17,23H,3,5-12H2,1H3/t16-,17+,20+,21-/m0/s1.
What are the key properties of (9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 310.44 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R,13R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,9,10,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 71315326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).