(6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

C21H28O2 — CID 89223030

IUPAC(6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC#C[C@H]1CC[C@H]2[C@@H]3C[C@@H](CO)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O2/c1-3-14-4-7-20-19-10-13(12-22)18-11-15(23)5-6-16(18)17(19)8-9-21(14,20)2/h1,11,13-14,16-17,19-20,22H,4-10,12H2,2H3/t13-,14-,16+,17+,19+,20-,21+/m0/s1
InChIKeyWHLWHQDZCZRXPY-OKAGEGERSA-N
MW312.45 g/mol
LogP3.60
Rot. Bonds1

About (6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

(6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 89223030) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID89223030
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC#C[C@H]1CC[C@H]2[C@@H]3C[C@@H](CO)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C21H28O2/c1-3-14-4-7-20-19-10-13(12-22)18-11-15(23)5-6-16(18)17(19)8-9-21(14,20)2/h1,11,13-14,16-17,19-20,22H,4-10,12H2,2H3/t13-,14-,16+,17+,19+,20-,21+/m0/s1
InChIKeyWHLWHQDZCZRXPY-OKAGEGERSA-N
XLogP3.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(6S,8R,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57039635
(13R,17S)-6,13,17-trimethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 58687196
(6R,13S)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
CID 143827661
(10R,13S,17R)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-2H-furan]-3-one
CID 59617867
(5S,7'S,17'R)-17'-(hydroxymethyl)-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612698
(6R,8R,9S,10R,13S,14S,17R)-13-ethyl-6-(hydroxymethyl)spiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-furan]-2',3-dione
CID 58115316
(1'R,2'R,3'S,5S,5'S,7'S,10'S,11'R,17'R)-17'-(hydroxymethyl)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109805
(6R,10R,13S,17R)-17-ethynyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59976849
(6S,8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbonitrile
CID 91417096
(10R,13S,17R)-17-ethynyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 54519865
(8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 22794413
(8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 87443146

Frequently Asked Questions

What is the IUPAC name of (6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 89223030) is (6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C#C[C@H]1CC[C@H]2[C@@H]3C[C@@H](CO)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of (6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is WHLWHQDZCZRXPY-OKAGEGERSA-N. The full InChI is InChI=1S/C21H28O2/c1-3-14-4-7-20-19-10-13(12-22)18-11-15(23)5-6-16(18)17(19)8-9-21(14,20)2/h1,11,13-14,16-17,19-20,22H,4-10,12H2,2H3/t13-,14-,16+,17+,19+,20-,21+/m0/s1.
What are the key properties of (6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 312.45 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,9S,10R,13S,14S,17R)-17-ethynyl-6-(hydroxymethyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 89223030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).