[(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

C23H33NO2 — CID 99572941

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=C\C#N)CC[C@@H]32)C1
InChIInChI=1S/C23H33NO2/c1-15(25)26-18-8-11-23(3)17(14-18)4-6-19-20-7-5-16(10-13-24)22(20,2)12-9-21(19)23/h10,17-21H,4-9,11-12,14H2,1-3H3/b16-10-/t17-,18+,19+,20+,21+,22-,23+/m1/s1
InChIKeyNBLNYSBYNKNUGO-IORHJZEKSA-N
MW355.52 g/mol
LogP5.41
Rot. Bonds1

About [(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

[(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 (PubChem CID 99572941) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID99572941
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=C\C#N)CC[C@@H]32)C1
InChIInChI=1S/C23H33NO2/c1-15(25)26-18-8-11-23(3)17(14-18)4-6-19-20-7-5-16(10-13-24)22(20,2)12-9-21(19)23/h10,17-21H,4-9,11-12,14H2,1-3H3/b16-10-/t17-,18+,19+,20+,21+,22-,23+/m1/s1
InChIKeyNBLNYSBYNKNUGO-IORHJZEKSA-N
XLogP5.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(3R,5R,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 99574400
[(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
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)/C(=C\C#N)CC[C@@H]32)C1.
What is the InChIKey of [(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?
The InChIKey is NBLNYSBYNKNUGO-IORHJZEKSA-N. The full InChI is InChI=1S/C23H33NO2/c1-15(25)26-18-8-11-23(3)17(14-18)4-6-19-20-7-5-16(10-13-24)22(20,2)12-9-21(19)23/h10,17-21H,4-9,11-12,14H2,1-3H3/b16-10-/t17-,18+,19+,20+,21+,22-,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 355.52 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 99572941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).