[(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

C22H28O2 — CID 175253986

IUPAC[(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC#CC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@H]43)[C@@H]1CC[C@@H]2OC(C)=O
InChIInChI=1S/C22H28O2/c1-3-13-22-14-12-18-17-7-5-4-6-16(17)8-9-19(18)20(22)10-11-21(22)24-15(2)23/h1,4,6,8,17-21H,5,7,9-14H2,2H3/t17-,18+,19+,20-,21-,22-/m0/s1
InChIKeyIOUPKTXZUPSQDA-ZCPXKWAGSA-N
MW324.46 g/mol
LogP4.66
Rot. Bonds2

About [(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 175253986) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is [(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID175253986
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name[(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC#CC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@H]43)[C@@H]1CC[C@@H]2OC(C)=O
InChIInChI=1S/C22H28O2/c1-3-13-22-14-12-18-17-7-5-4-6-16(17)8-9-19(18)20(22)10-11-21(22)24-15(2)23/h1,4,6,8,17-21H,5,7,9-14H2,2H3/t17-,18+,19+,20-,21-,22-/m0/s1
InChIKeyIOUPKTXZUPSQDA-ZCPXKWAGSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 175253986) is [(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is C#CC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@H]43)[C@@H]1CC[C@@H]2OC(C)=O.
What is the InChIKey of [(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is IOUPKTXZUPSQDA-ZCPXKWAGSA-N. The full InChI is InChI=1S/C22H28O2/c1-3-13-22-14-12-18-17-7-5-4-6-16(17)8-9-19(18)20(22)10-11-21(22)24-15(2)23/h1,4,6,8,17-21H,5,7,9-14H2,2H3/t17-,18+,19+,20-,21-,22-/m0/s1.
What are the key properties of [(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 324.46 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13R,14S,17S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 175253986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).