2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate

C24H34O2 — CID 54518217

IUPAC2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate
SMILESCC(C)C(=O)OC#C[C@@H]1CC[C@H]2[C@@H]3CCC4CC=CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C24H34O2/c1-16(2)23(25)26-15-13-18-9-11-22-21-10-8-17-6-4-5-7-19(17)20(21)12-14-24(18,22)3/h4-5,16-22H,6-12,14H2,1-3H3/t17?,18-,19-,20+,21+,22-,24+/m0/s1
InChIKeyYNXBOMFLEGUEEF-WPRMDOOLSA-N
MW354.53 g/mol
LogP5.58
Rot. Bonds1

About 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate

2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate (PubChem CID 54518217) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate.

Molecular Properties

Compound Name2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate
PubChem CID54518217
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate
SMILESCC(C)C(=O)OC#C[C@@H]1CC[C@H]2[C@@H]3CCC4CC=CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C24H34O2/c1-16(2)23(25)26-15-13-18-9-11-22-21-10-8-17-6-4-5-7-19(17)20(21)12-14-24(18,22)3/h4-5,16-22H,6-12,14H2,1-3H3/t17?,18-,19-,20+,21+,22-,24+/m0/s1
InChIKeyYNXBOMFLEGUEEF-WPRMDOOLSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate with MolForge

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Related Compounds

2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl naphthalene-2-carboxylate
CID 54402823
2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 4-chloronaphthalene-2-carboxylate
CID 54542871
(5S,8R,9R,10S,13S,14S,17S)-13,17-dimethyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 125471566
[(8R,9R,10S,13S,14S)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
CID 154478934
ethane;1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 144732835
(5S,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 154949677
[(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163057479
(1S)-1-[(3S,5S,8R,9R,10S,13S,14S,17S)-3-amino-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanol;hydrochloride
CID 22823687
[(8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-4,5,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-chlorotetracosanoate
CID 22844086
1-[(3R,5S,8R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 161359567
2-bromo-1-[(2S,5R,11R,15S,16S)-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]ethanone
CID 135176504
(17S)-3-(ethoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 145443127

Frequently Asked Questions

What is the IUPAC name of 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate?
The IUPAC name of 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate (CID 54518217) is 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate.
What is the SMILES notation for 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate?
The canonical SMILES for 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate is CC(C)C(=O)OC#C[C@@H]1CC[C@H]2[C@@H]3CCC4CC=CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate?
The InChIKey is YNXBOMFLEGUEEF-WPRMDOOLSA-N. The full InChI is InChI=1S/C24H34O2/c1-16(2)23(25)26-15-13-18-9-11-22-21-10-8-17-6-4-5-7-19(17)20(21)12-14-24(18,22)3/h4-5,16-22H,6-12,14H2,1-3H3/t17?,18-,19-,20+,21+,22-,24+/m0/s1.
What are the key properties of 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate?
2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate has a molecular weight of 354.53 g/mol, XLogP of 5.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8R,9R,10S,13S,14S,17R)-13-methyl-1,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethynyl 2-methylpropanoate is sourced from PubChem (CID 54518217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).