[(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate

C23H33NO3 — CID 123354118

IUPAC[(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=CC#N)CC[C@@H]32)C[C@@H]1O
InChIInChI=1S/C23H33NO3/c1-14(25)27-21-13-23(3)16(12-20(21)26)4-6-17-18-7-5-15(9-11-24)22(18,2)10-8-19(17)23/h9,16-21,26H,4-8,10,12-13H2,1-3H3/t16-,17-,18-,19-,20-,21-,22+,23-/m0/s1
InChIKeyCZAAFXLYKQLWGT-COGXALLJSA-N
MW371.52 g/mol
LogP4.38
Rot. Bonds1

About [(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate

[(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate (PubChem CID 123354118) has the molecular formula C23H33NO3 and a molecular weight of 371.52 g/mol. Its IUPAC name is [(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
PubChem CID123354118
Molecular FormulaC23H33NO3
Molecular Weight371.52 g/mol
Exact Mass371.25
IUPAC Name[(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=CC#N)CC[C@@H]32)C[C@@H]1O
InChIInChI=1S/C23H33NO3/c1-14(25)27-21-13-23(3)16(12-20(21)26)4-6-17-18-7-5-15(9-11-24)22(18,2)10-8-19(17)23/h9,16-21,26H,4-8,10,12-13H2,1-3H3/t16-,17-,18-,19-,20-,21-,22+,23-/m0/s1
InChIKeyCZAAFXLYKQLWGT-COGXALLJSA-N
XLogP4.38
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate with MolForge

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Related Compounds

[(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-(methoxymethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate
CID 154131742
[(3S,5R,8R,9S,10S,13S,14S,17Z)-17-(cyanomethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99572941
[(3R,5R,8R,9S,10S,13S,14S,17Z)-17-(cyanomethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99572939
[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 118186233
[(5S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043881
[(3S,5R,8R,9S,10S,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566192
[(3R,5S,8R,9S,10S,13S,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027812
[(3R,5S,8R,9S,10S,13R,14R,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125027815
[(3S,5S,8S,9R,10S,13R,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11867799
[(3S,5S,8S,9R,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915080
[(3S,5S,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99602062
[(3R,5S,8R,9S,10S,13S,14S,17E)-17-(2-bromoethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99602059

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate?
The IUPAC name of [(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate (CID 123354118) is [(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate.
What is the SMILES notation for [(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate?
The canonical SMILES for [(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=CC#N)CC[C@@H]32)C[C@@H]1O.
What is the InChIKey of [(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate?
The InChIKey is CZAAFXLYKQLWGT-COGXALLJSA-N. The full InChI is InChI=1S/C23H33NO3/c1-14(25)27-21-13-23(3)16(12-20(21)26)4-6-17-18-7-5-15(9-11-24)22(18,2)10-8-19(17)23/h9,16-21,26H,4-8,10,12-13H2,1-3H3/t16-,17-,18-,19-,20-,21-,22+,23-/m0/s1.
What are the key properties of [(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate?
[(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate has a molecular weight of 371.52 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S,8R,9S,10S,13S,14S)-17-(cyanomethylidene)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl] acetate is sourced from PubChem (CID 123354118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).