(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate

C23H28O3 — CID 3716908

IUPAC(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
SMILESC#CC1(OC(C)=O)CCC2C3CCc4cc(OC)ccc4C3CCC21C
InChIInChI=1S/C23H28O3/c1-5-23(26-15(2)24)13-11-21-20-8-6-16-14-17(25-4)7-9-18(16)19(20)10-12-22(21,23)3/h1,7,9,14,19-21H,6,8,10-13H2,2-4H3
InChIKeyVUOXWYSHLSLTID-UHFFFAOYSA-N
MW352.47 g/mol
LogP4.49
Rot. Bonds2

About (17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate

(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate (PubChem CID 3716908) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate.

Molecular Properties

Compound Name(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
PubChem CID3716908
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
SMILESC#CC1(OC(C)=O)CCC2C3CCc4cc(OC)ccc4C3CCC21C
InChIInChI=1S/C23H28O3/c1-5-23(26-15(2)24)13-11-21-20-8-6-16-14-17(25-4)7-9-18(16)19(20)10-12-22(21,23)3/h1,7,9,14,19-21H,6,8,10-13H2,2-4H3
InChIKeyVUOXWYSHLSLTID-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(8R,9R,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 7076037
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
methyl (3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17R)-17-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
CID 46781505
[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014
[(8S,9R,11S,13R,14R,17R)-17-acetyloxy-17-ethynyl-11-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129425026
(8R,9S,13S,14S,16R,17S)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
CID 162367345
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
methyl (3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(8R,9S,13S,14S,17S)-3-acetyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylate
CID 46783008
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate
CID 91348249
(8R,9S,13S,14S,17R)-3-methoxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxetane]
CID 72793484

Frequently Asked Questions

What is the IUPAC name of (17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate?
The IUPAC name of (17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate (CID 3716908) is (17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate.
What is the SMILES notation for (17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate?
The canonical SMILES for (17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate is C#CC1(OC(C)=O)CCC2C3CCc4cc(OC)ccc4C3CCC21C.
What is the InChIKey of (17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate?
The InChIKey is VUOXWYSHLSLTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3/c1-5-23(26-15(2)24)13-11-21-20-8-6-16-14-17(25-4)7-9-18(16)19(20)10-12-22(21,23)3/h1,7,9,14,19-21H,6,8,10-13H2,2-4H3.
What are the key properties of (17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate?
(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate has a molecular weight of 352.47 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate is sourced from PubChem (CID 3716908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).