(3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C22H32O2 — CID 92523749

IUPAC(3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC#C[C@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@]2(C)C1
InChIInChI=1S/C22H32O2/c1-5-22(24)13-12-21(4)17-9-11-20(3)16(6-7-18(20)23)15(17)8-10-19(21,2)14-22/h1,15-17,24H,6-14H2,2-4H3/t15-,16-,17-,19-,20-,21+,22-/m0/s1
InChIKeyOIDVIXDTUUEECQ-OAUGPMCWSA-N
MW328.50 g/mol
LogP4.35
Rot. Bonds

About (3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 92523749) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID92523749
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC#C[C@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@]2(C)C1
InChIInChI=1S/C22H32O2/c1-5-22(24)13-12-21(4)17-9-11-20(3)16(6-7-18(20)23)15(17)8-10-19(21,2)14-22/h1,15-17,24H,6-14H2,2-4H3/t15-,16-,17-,19-,20-,21+,22-/m0/s1
InChIKeyOIDVIXDTUUEECQ-OAUGPMCWSA-N
XLogP4.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(5R,8R,9S,10S,13R,14S)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11867637
(5S,8R,9S,10S,13R,14R)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 11868100
(5R,8S,9R,10R,13R,14R)-5,10,13-trimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 124911023
(3R,5R,8R,9S,10R,13S,14S)-3,5-dihydroxy-3,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101488154
5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 2748270
[(3S,5S,8R,9R,10R,13R,14R)-5,10,13-trimethyl-17-oxo-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11867834
(3S,7R,8R,10S,13S)-3-ethynyl-3-hydroxy-7,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 154694626
CID 58356492
CID 58356492
(4R,5S,9S,12S,13R)-9,13-dimethylpentacyclo[14.1.1.01,13.04,12.05,9]octadecan-8-one
CID 132523878
(5R,8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-dioxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-5-carbonitrile
CID 7076295
(5S,8S,9S,10R,13R,14R)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 11890309
(5S,8S,9R,10S,13S,14R)-10-(hydroxymethyl)-5,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 124837205

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 92523749) is (3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C#C[C@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)C(=O)CC[C@H]4[C@@H]3CC[C@@]2(C)C1.
What is the InChIKey of (3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is OIDVIXDTUUEECQ-OAUGPMCWSA-N. The full InChI is InChI=1S/C22H32O2/c1-5-22(24)13-12-21(4)17-9-11-20(3)16(6-7-18(20)23)15(17)8-10-19(21,2)14-22/h1,15-17,24H,6-14H2,2-4H3/t15-,16-,17-,19-,20-,21+,22-/m0/s1.
What are the key properties of (3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 328.50 g/mol, XLogP of 4.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10R,13S,14S)-3-ethynyl-3-hydroxy-5,10,13-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 92523749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).