[(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C31H47NO3 — CID 162415146

IUPAC[(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C#N)[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@H]23)C1
InChIInChI=1S/C31H47NO3/c1-19(2)20(3)8-9-21(4)25-10-11-27-30(25,7)17-26(34)28-29(6)14-13-24(35-22(5)33)16-23(29)12-15-31(27,28)18-32/h8-9,19-21,23-25,27-28H,10-17H2,1-7H3/b9-8+/t20-,21+,23-,24-,25+,27+,28+,29-,30+,31+/m0/s1
InChIKeyJCFHNSHTOXCTIS-HTAQHFHDSA-N
MW481.72 g/mol
LogP7.13
Rot. Bonds5

About [(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 162415146) has the molecular formula C31H47NO3 and a molecular weight of 481.72 g/mol. Its IUPAC name is [(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID162415146
Molecular FormulaC31H47NO3
Molecular Weight481.72 g/mol
Exact Mass481.36
IUPAC Name[(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C#N)[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@H]23)C1
InChIInChI=1S/C31H47NO3/c1-19(2)20(3)8-9-21(4)25-10-11-27-30(25,7)17-26(34)28-29(6)14-13-24(35-22(5)33)16-23(29)12-15-31(27,28)18-32/h8-9,19-21,23-25,27-28H,10-17H2,1-7H3/b9-8+/t20-,21+,23-,24-,25+,27+,28+,29-,30+,31+/m0/s1
InChIKeyJCFHNSHTOXCTIS-HTAQHFHDSA-N
XLogP7.13
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3R,5R,8R,9R,10S,13R,14S,17S)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-7,11-dioxo-2,3,4,5,6,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029441
[(9R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57373528
[17-[(E,2R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169180102
[(3R,5S,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031680
[(3R,5S,8S,9R,10S,11R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031246
[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363425
[(3R,5S,8R,10S,13R,14S,17S)-11-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125030278
[(3R,5S,10S,13S,14R,17R)-11-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125032359
[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163188260
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162928945
[(1S,15R)-5-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadecan-13-yl] acetate
CID 45044421
[(3R,5R,9R,10R,13S,14R,17S)-5-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,6,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125032424

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 162415146) is [(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C#N)[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC(=O)[C@H]23)C1.
What is the InChIKey of [(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is JCFHNSHTOXCTIS-HTAQHFHDSA-N. The full InChI is InChI=1S/C31H47NO3/c1-19(2)20(3)8-9-21(4)25-10-11-27-30(25,7)17-26(34)28-29(6)14-13-24(35-22(5)33)16-23(29)12-15-31(27,28)18-32/h8-9,19-21,23-25,27-28H,10-17H2,1-7H3/b9-8+/t20-,21+,23-,24-,25+,27+,28+,29-,30+,31+/m0/s1.
What are the key properties of [(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 481.72 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9R,10S,13R,14R,17R)-8-cyano-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-11-oxo-2,3,4,5,6,7,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 162415146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).