[(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

C22H28O4 — CID 169441516

IUPAC[(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC(O)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C22H28O4/c1-4-22(26-13(2)23)10-8-19-17-12-20(25)18-11-14(24)5-6-15(18)16(17)7-9-21(19,22)3/h1,11,15-17,19-20,25H,5-10,12H2,2-3H3/t15-,16-,17-,19+,20?,21+,22+/m1/s1
InChIKeyNVEXGWVOAPQSMX-PZFJPEKHSA-N
MW356.46 g/mol
LogP3.03
Rot. Bonds1

About [(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 169441516) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID169441516
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC(O)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C22H28O4/c1-4-22(26-13(2)23)10-8-19-17-12-20(25)18-11-14(24)5-6-15(18)16(17)7-9-21(19,22)3/h1,11,15-17,19-20,25H,5-10,12H2,2-3H3/t15-,16-,17-,19+,20?,21+,22+/m1/s1
InChIKeyNVEXGWVOAPQSMX-PZFJPEKHSA-N
XLogP3.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(6S,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 71748799
[(6S,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-fluoro-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 165354000
[(10S,13S)-3-cyclopentyloxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 50986309
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] azete-2-carboxylate
CID 56612891
[(9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate
CID 19688
[(8R,9S,10R,13S,14S,17S)-17-[2-[4-[2-[(8R,9S,10R,13S,14S,17S)-17-acetyloxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethynyl]-2,3,5,6-tetradeuteriophenyl]ethynyl]-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 46846171
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] nitrate
CID 88673718
(2R,3S,4R,5S,6S)-6-[[(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126422511
[2-[(6S,8R,9R,10S,13S,14S,17R)-17-hydroxy-6,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172970516
(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
CID 3716908
[(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-3-fluoro-5-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22296707
[(1R)-1-ethynyl-12a-methyl-7-oxo-3,3a,3b,4,5,8,9,10,11,12-decahydro-2H-indeno[4,5-i][3]benzazepin-1-yl] acetate
CID 102000068

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 169441516) is [(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC(O)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of [(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is NVEXGWVOAPQSMX-PZFJPEKHSA-N. The full InChI is InChI=1S/C22H28O4/c1-4-22(26-13(2)23)10-8-19-17-12-20(25)18-11-14(24)5-6-15(18)16(17)7-9-21(19,22)3/h1,11,15-17,19-20,25H,5-10,12H2,2-3H3/t15-,16-,17-,19+,20?,21+,22+/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 356.46 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17R)-17-ethynyl-6-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 169441516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).