[(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

C25H37NO4 — CID 154131742

IUPAC[(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
SMILESCOCO[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)C(=CC#N)CC[C@@H]34)[C@@]2(C)C[C@@H]1OC(C)=O
InChIInChI=1S/C25H37NO4/c1-16(27)30-23-14-25(3)18(13-22(23)29-15-28-4)5-7-19-20-8-6-17(10-12-26)24(20,2)11-9-21(19)25/h10,18-23H,5-9,11,13-15H2,1-4H3/t18-,19-,20-,21-,22-,23-,24+,25-/m0/s1
InChIKeyFXQCGSHPCXJZLW-DLWIPRQCSA-N
MW415.57 g/mol
LogP5.01
Rot. Bonds4

About [(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

[(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 (PubChem CID 154131742) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID154131742
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name[(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
SMILESCOCO[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)C(=CC#N)CC[C@@H]34)[C@@]2(C)C[C@@H]1OC(C)=O
InChIInChI=1S/C25H37NO4/c1-16(27)30-23-14-25(3)18(13-22(23)29-15-28-4)5-7-19-20-8-6-17(10-12-26)24(20,2)11-9-21(19)25/h10,18-23H,5-9,11,13-15H2,1-4H3/t18-,19-,20-,21-,22-,23-,24+,25-/m0/s1
InChIKeyFXQCGSHPCXJZLW-DLWIPRQCSA-N
XLogP5.01
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COCO[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)C(=CC#N)CC[C@@H]34)[C@@]2(C)C[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is FXQCGSHPCXJZLW-DLWIPRQCSA-N. The full InChI is InChI=1S/C25H37NO4/c1-16(27)30-23-14-25(3)18(13-22(23)29-15-28-4)5-7-19-20-8-6-17(10-12-26)24(20,2)11-9-21(19)25/h10,18-23H,5-9,11,13-15H2,1-4H3/t18-,19-,20-,21-,22-,23-,24+,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 415.57 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 154131742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).