5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol

C50H96O4Si3 — CID 10509752

IUPAC5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol
SMILESCC[Si](CC)(CC)O[C@@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)O[Si](CC)(CC)CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1CCCCCO
InChIInChI=1S/C50H96O4Si3/c1-15-55(16-2,17-3)52-46-38-40-30-31-41-44-33-32-43(39(10)28-27-35-48(11,12)54-57(21-7,22-8)23-9)49(44,13)36-34-45(41)50(40,14)47(42(46)29-25-24-26-37-51)53-56(18-4,19-5)20-6/h30-31,39,42-47,51H,15-29,32-38H2,1-14H3/t39-,42-,43-,44+,45+,46-,47+,49-,50+/m1/s1
InChIKeyIPJBKELCRVWUBF-QGAFYASMSA-N
MW845.57 g/mol
LogP15.26
Rot. Bonds25

About 5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol

5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol (PubChem CID 10509752) has the molecular formula C50H96O4Si3 and a molecular weight of 845.57 g/mol. Its IUPAC name is 5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol.

Molecular Properties

Compound Name5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol
PubChem CID10509752
Molecular FormulaC50H96O4Si3
Molecular Weight845.57 g/mol
Exact Mass844.66
IUPAC Name5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol
SMILESCC[Si](CC)(CC)O[C@@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)O[Si](CC)(CC)CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1CCCCCO
InChIInChI=1S/C50H96O4Si3/c1-15-55(16-2,17-3)52-46-38-40-30-31-41-44-33-32-43(39(10)28-27-35-48(11,12)54-57(21-7,22-8)23-9)49(44,13)36-34-45(41)50(40,14)47(42(46)29-25-24-26-37-51)53-56(18-4,19-5)20-6/h30-31,39,42-47,51H,15-29,32-38H2,1-14H3/t39-,42-,43-,44+,45+,46-,47+,49-,50+/m1/s1
InChIKeyIPJBKELCRVWUBF-QGAFYASMSA-N
XLogP15.26
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.57
LogP ≤ 515.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol with MolForge

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Related Compounds

(1S,2R,3R,9S,10R,13R,14R,17R)-2-(6-hydroxyhexyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 54317072
(1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 15850499
(6R)-6-[(3S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
CID 164929826
[(1S,3R,9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14031181
(3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 170325755
[(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 125036608
[(3R,9S,10R,13R,14S,17S)-17-[(2R)-6-benzoyloxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 125036607
(3R,9S,10R,13S,14S,17S)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125034416
[(7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,2,3,3a,6,7-hexahydroinden-4-yl] trifluoromethanesulfonate
CID 89472765
[(1S,3S,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 70495406
[(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
CID 67788472
[(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
CID 158213063

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol?
The IUPAC name of 5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol (CID 10509752) is 5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol.
What is the SMILES notation for 5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol?
The canonical SMILES for 5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol is CC[Si](CC)(CC)O[C@@H]1CC2=CC=C3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)O[Si](CC)(CC)CC)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](O[Si](CC)(CC)CC)[C@@H]1CCCCCO.
What is the InChIKey of 5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol?
The InChIKey is IPJBKELCRVWUBF-QGAFYASMSA-N. The full InChI is InChI=1S/C50H96O4Si3/c1-15-55(16-2,17-3)52-46-38-40-30-31-41-44-33-32-43(39(10)28-27-35-48(11,12)54-57(21-7,22-8)23-9)49(44,13)36-34-45(41)50(40,14)47(42(46)29-25-24-26-37-51)53-56(18-4,19-5)20-6/h30-31,39,42-47,51H,15-29,32-38H2,1-14H3/t39-,42-,43-,44+,45+,46-,47+,49-,50+/m1/s1.
What are the key properties of 5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol?
5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol has a molecular weight of 845.57 g/mol, XLogP of 15.26, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-1,3-bis(triethylsilyloxy)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]pentan-1-ol is sourced from PubChem (CID 10509752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).