(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C22H28O2 — CID 56607233

IUPAC(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)C(=C)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H28O2/c1-5-22(24)14(2)12-19-17-7-6-15-13-16(23)8-10-20(15,3)18(17)9-11-21(19,22)4/h1,6,17-19,24H,2,7-13H2,3-4H3/t17-,18+,19+,20+,21+,22+/m1/s1
InChIKeyKZLXLVATYGOZGQ-GUCLMQHLSA-N
MW324.46 g/mol
LogP4.05
Rot. Bonds

About (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 56607233) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID56607233
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC#C[C@]1(O)C(=C)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C22H28O2/c1-5-22(24)14(2)12-19-17-7-6-15-13-16(23)8-10-20(15,3)18(17)9-11-21(19,22)4/h1,6,17-19,24H,2,7-13H2,3-4H3/t17-,18+,19+,20+,21+,22+/m1/s1
InChIKeyKZLXLVATYGOZGQ-GUCLMQHLSA-N
XLogP4.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(9R,10R,13S,14R,17S)-17-ethynyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 165070480
(17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 90780453
17-acetyl-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 90949496
(10R,13S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 134212723
(8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10778605
(3aS,3bR,9aR,9bR,11aS)-9a,11a-dimethyl-3,3a,3b,4,6,8,9,9b,10,11-decahydro-2H-naphtho[2,1-e][1]benzofuran-7-one
CID 57079013
2-[(8S,9R,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxypropanenitrile
CID 91245244
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-oxiran-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 102011611
(8S,9S,10R,13S,14R,17S)-10-methyl-17-prop-1-en-2-yl-2,4,7,8,9,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 167490033
(8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163135633
(3S,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867745
(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-17-(oxolan-2-yloxy)-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 102383595

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 56607233) is (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is C#C[C@]1(O)C(=C)C[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is KZLXLVATYGOZGQ-GUCLMQHLSA-N. The full InChI is InChI=1S/C22H28O2/c1-5-22(24)14(2)12-19-17-7-6-15-13-16(23)8-10-20(15,3)18(17)9-11-21(19,22)4/h1,6,17-19,24H,2,7-13H2,3-4H3/t17-,18+,19+,20+,21+,22+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 324.46 g/mol, XLogP of 4.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-16-methylidene-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 56607233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).