17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol

C21H26O4 — CID 162999631

IUPAC17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol
SMILESC#CC1(O)CCC2C3CCc4cc(O)c(OC)cc4C3C(O)CC21C
InChIInChI=1S/C21H26O4/c1-4-21(24)8-7-15-13-6-5-12-9-16(22)18(25-3)10-14(12)19(13)17(23)11-20(15,21)2/h1,9-10,13,15,17,19,22-24H,5-8,11H2,2-3H3
InChIKeyMLYHVYUBDAULPY-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.59
Rot. Bonds1

About 17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol

17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol (PubChem CID 162999631) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol.

Molecular Properties

Compound Name17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol
PubChem CID162999631
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol
SMILESC#CC1(O)CCC2C3CCc4cc(O)c(OC)cc4C3C(O)CC21C
InChIInChI=1S/C21H26O4/c1-4-21(24)8-7-15-13-6-5-12-9-16(22)18(25-3)10-14(12)19(13)17(23)11-20(15,21)2/h1,9-10,13,15,17,19,22-24H,5-8,11H2,2-3H3
InChIKeyMLYHVYUBDAULPY-UHFFFAOYSA-N
XLogP2.59
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol with MolForge

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

Launch Full Analysis

Related Compounds

(17S)-17-ethynyl-3-methoxy-11,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 23766330
(17R)-17-ethynyl-3-methoxy-11,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 2825545
(8S,9S,11S,13S,14S,17R)-17-ethynyl-3,11-dimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 162950243
17-ethynyl-2-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 171158752
(8S,9R,13S,14S,17R)-11-(chloromethyl)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 18644759
2-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]acetonitrile
CID 163011107
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 58791089
(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-2-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 10135750
(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
(8S,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 15558445
(8R,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197

Frequently Asked Questions

What is the IUPAC name of 17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol?
The IUPAC name of 17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol (CID 162999631) is 17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol.
What is the SMILES notation for 17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol?
The canonical SMILES for 17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol is C#CC1(O)CCC2C3CCc4cc(O)c(OC)cc4C3C(O)CC21C.
What is the InChIKey of 17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol?
The InChIKey is MLYHVYUBDAULPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-4-21(24)8-7-15-13-6-5-12-9-16(22)18(25-3)10-14(12)19(13)17(23)11-20(15,21)2/h1,9-10,13,15,17,19,22-24H,5-8,11H2,2-3H3.
What are the key properties of 17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol?
17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol has a molecular weight of 342.44 g/mol, XLogP of 2.59, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-ethynyl-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,11,17-triol is sourced from PubChem (CID 162999631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).