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

C25H36O4 — CID 88956175

IUPAC[(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC#C[C@]1(OC(C)=O)CCC2C3CC[C@H]4C[C@H](OCC=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H36O4/c1-5-25(29-17(2)27)13-10-22-20-7-6-18-16-19(28-15-14-26)8-11-23(18,3)21(20)9-12-24(22,25)4/h1,14,18-22H,6-13,15-16H2,2-4H3/t18-,19+,20?,21?,22?,23-,24-,25-/m0/s1
InChIKeyBDZZWBKYCKXKEA-CLFLZWIPSA-N
MW400.56 g/mol
LogP4.55
Rot. Bonds4

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

[(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 88956175) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID88956175
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name[(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESC#C[C@]1(OC(C)=O)CCC2C3CC[C@H]4C[C@H](OCC=O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C25H36O4/c1-5-25(29-17(2)27)13-10-22-20-7-6-18-16-19(28-15-14-26)8-11-23(18,3)21(20)9-12-24(22,25)4/h1,14,18-22H,6-13,15-16H2,2-4H3/t18-,19+,20?,21?,22?,23-,24-,25-/m0/s1
InChIKeyBDZZWBKYCKXKEA-CLFLZWIPSA-N
XLogP4.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5S,17R)-17-acetyloxy-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 45043762
2-[[(3R,5S,10S,13S,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]acetaldehyde
CID 88956176
[(3R,5S,8R,9R,10S,13R,14R,17R)-17-acetyloxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031098
[(3R,5S,8S,9R,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124767862
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915107
[(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124901126
[(1S,2S,10S,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-6-propanoyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-dien-17-yl] acetate
CID 10026051
[(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate
CID 45155893
[(8R,9R,10S,13S,14S)-17-hydroxy-17-(3-hydroxyprop-1-ynyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 70624858
(10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiolane]-3-yl) acetate
CID 3613431
(E)-3-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]prop-2-enoic acid
CID 70625222
1-[(3R,5S,8S,9R,10S,13S,14R,17S)-17-hydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone
CID 125028462

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 88956175) is [(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is C#C[C@]1(OC(C)=O)CCC2C3CC[C@H]4C[C@H](OCC=O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of [(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is BDZZWBKYCKXKEA-CLFLZWIPSA-N. The full InChI is InChI=1S/C25H36O4/c1-5-25(29-17(2)27)13-10-22-20-7-6-18-16-19(28-15-14-26)8-11-23(18,3)21(20)9-12-24(22,25)4/h1,14,18-22H,6-13,15-16H2,2-4H3/t18-,19+,20?,21?,22?,23-,24-,25-/m0/s1.
What are the key properties of [(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 400.56 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,10S,13S,17R)-17-ethynyl-10,13-dimethyl-3-(2-oxoethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 88956175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).