[(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C30H50O3 — CID 125032665

IUPAC[(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@H](O)[C@@H]32)C1
InChIInChI=1S/C30H50O3/c1-18(2)19(3)8-9-20(4)25-12-13-26-24-11-10-22-16-23(33-21(5)31)14-15-29(22,6)28(24)27(32)17-30(25,26)7/h18-20,22-23,25,27-28,32H,8-17H2,1-7H3/t19-,20+,22-,23+,25+,27-,28+,29-,30+/m0/s1
InChIKeyZIXFYFURYSAVIY-NBSZPXLISA-N
MW458.73 g/mol
LogP7.32
Rot. Bonds6

About [(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 125032665) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is [(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID125032665
Molecular FormulaC30H50O3
Molecular Weight458.73 g/mol
Exact Mass458.38
IUPAC Name[(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@H](O)[C@@H]32)C1
InChIInChI=1S/C30H50O3/c1-18(2)19(3)8-9-20(4)25-12-13-26-24-11-10-22-16-23(33-21(5)31)14-15-29(22,6)28(24)27(32)17-30(25,26)7/h18-20,22-23,25,27-28,32H,8-17H2,1-7H3/t19-,20+,22-,23+,25+,27-,28+,29-,30+/m0/s1
InChIKeyZIXFYFURYSAVIY-NBSZPXLISA-N
XLogP7.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.73
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

(3R,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166155048
(3R,5S,9R,10S,13S,17S)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125030030
(3S,9R,10S,13R,17R)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57377680
[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,9R,10S,13R,14S,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125034944
[(3R,5R,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-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 125035383
[(3R,5R,9S,10R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-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 125035378
[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 163028703
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[[(3S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]oxan-2-yl]methyl acetate
CID 166558872
[(3R,5S,8R,9R,10S,11R,13S,14R,17S)-11-acetyloxy-17-[(2R,5S)-5,6-dimethylheptan-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 125035903
(3S,4S,5S,9R,10S,13R,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101270782
methyl (3R)-3-[(3R,5R,9S,10S,12S,13R,17S)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 129448903

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 125032665) is [(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C4CC[C@H]([C@H](C)CC[C@H](C)C(C)C)[C@@]4(C)C[C@H](O)[C@@H]32)C1.
What is the InChIKey of [(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is ZIXFYFURYSAVIY-NBSZPXLISA-N. The full InChI is InChI=1S/C30H50O3/c1-18(2)19(3)8-9-20(4)25-12-13-26-24-11-10-22-16-23(33-21(5)31)14-15-29(22,6)28(24)27(32)17-30(25,26)7/h18-20,22-23,25,27-28,32H,8-17H2,1-7H3/t19-,20+,22-,23+,25+,27-,28+,29-,30+/m0/s1.
What are the key properties of [(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 458.73 g/mol, XLogP of 7.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,9R,10S,11S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-11-hydroxy-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 125032665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).