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

C31H40O4 — CID 163074363

IUPAC[(3R,5R,8S,9R,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@](C#Cc5ccccc5)(OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C31H40O4/c1-21(32)34-28-13-12-26-25-11-10-24-20-31(35-22(2)33,17-14-23-8-6-5-7-9-23)19-18-29(24,3)27(25)15-16-30(26,28)4/h5-9,24-28H,10-13,15-16,18-20H2,1-4H3/t24-,25-,26-,27-,28-,29+,30+,31-/m1/s1
InChIKeyHPWYYZWSCXJYCP-REBYSQNGSA-N
MW476.66 g/mol
LogP6.31
Rot. Bonds2

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

[(3R,5R,8S,9R,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 163074363) has the molecular formula C31H40O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is [(3R,5R,8S,9R,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,8S,9R,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID163074363
Molecular FormulaC31H40O4
Molecular Weight476.66 g/mol
Exact Mass476.29
IUPAC Name[(3R,5R,8S,9R,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@](C#Cc5ccccc5)(OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIInChI=1S/C31H40O4/c1-21(32)34-28-13-12-26-25-11-10-24-20-31(35-22(2)33,17-14-23-8-6-5-7-9-23)19-18-29(24,3)27(25)15-16-30(26,28)4/h5-9,24-28H,10-13,15-16,18-20H2,1-4H3/t24-,25-,26-,27-,28-,29+,30+,31-/m1/s1
InChIKeyHPWYYZWSCXJYCP-REBYSQNGSA-N
XLogP6.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[(5S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 45043741
[(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,8S,9R,10S,13R,14R,17S)-17-hydroxy-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 124915023
[(3R,5R,8R,9S,10R,13R,14R,17S)-17-hydroxy-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 11867935
[(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-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 99566410
[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124905894
[(5S,8S,9R,10S,13S,14R,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124867071
[(8R,9S,10S,13S,14S,17S)-3'-cyano-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]-17-yl] acetate
CID 54449757
2-[(3R,5S,8R,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 124916776
[(2R,5R,8R,9R,10S,13R,14R,17R)-2-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124897116
[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163068965
[(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-3-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124910982

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8S,9R,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(3R,5R,8S,9R,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 163074363) is [(3R,5R,8S,9R,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(3R,5R,8S,9R,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(3R,5R,8S,9R,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@H]1CC[C@@H]2[C@H]3CC[C@@H]4C[C@](C#Cc5ccccc5)(OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C.
What is the InChIKey of [(3R,5R,8S,9R,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is HPWYYZWSCXJYCP-REBYSQNGSA-N. The full InChI is InChI=1S/C31H40O4/c1-21(32)34-28-13-12-26-25-11-10-24-20-31(35-22(2)33,17-14-23-8-6-5-7-9-23)19-18-29(24,3)27(25)15-16-30(26,28)4/h5-9,24-28H,10-13,15-16,18-20H2,1-4H3/t24-,25-,26-,27-,28-,29+,30+,31-/m1/s1.
What are the key properties of [(3R,5R,8S,9R,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(3R,5R,8S,9R,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 476.66 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8S,9R,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-3-(2-phenylethynyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 163074363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).