5-[(1S)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol

C33H58O3SSi — CID 139672072

IUPAC5-[(1S)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol
SMILESCC(C)(O)CCCS[C@H](CO)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H58O3SSi/c1-30(2,3)38(8,9)36-24-15-18-32(6)23(21-24)11-12-25-26-13-14-28(33(26,7)19-16-27(25)32)29(22-34)37-20-10-17-31(4,5)35/h11-12,24,26-29,34-35H,10,13-22H2,1-9H3/t24-,26-,27-,28+,29+,32-,33-/m0/s1
InChIKeyHDAUTRBADXFQMR-ZINLWQIRSA-N
MW562.98 g/mol
LogP8.52
Rot. Bonds9

About 5-[(1S)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol

5-[(1S)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol (PubChem CID 139672072) has the molecular formula C33H58O3SSi and a molecular weight of 562.98 g/mol. Its IUPAC name is 5-[(1S)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol.

Molecular Properties

Compound Name5-[(1S)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol
PubChem CID139672072
Molecular FormulaC33H58O3SSi
Molecular Weight562.98 g/mol
Exact Mass562.39
IUPAC Name5-[(1S)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol
SMILESCC(C)(O)CCCS[C@H](CO)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H58O3SSi/c1-30(2,3)38(8,9)36-24-15-18-32(6)23(21-24)11-12-25-26-13-14-28(33(26,7)19-16-27(25)32)29(22-34)37-20-10-17-31(4,5)35/h11-12,24,26-29,34-35H,10,13-22H2,1-9H3/t24-,26-,27-,28+,29+,32-,33-/m0/s1
InChIKeyHDAUTRBADXFQMR-ZINLWQIRSA-N
XLogP8.52
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.98
LogP ≤ 58.52
H-Bond Donors ≤ 52
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)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol with MolForge

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Related Compounds

ethyl-[(3R)-3-[(3S,10R,13R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-propan-2-ylsulfanium iodide
CID 44266336
[(3R)-3-[(3S,10R,13R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-methyl-propan-2-ylsulfanium iodide
CID 44266342
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylsulfanylpentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70690405
(3S,10R,13R)-10,13-dimethyl-17-[(2R)-4-propan-2-ylsulfanylbutan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44266341
(3S,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-(3-methylbutylsulfanyl)ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21125902
(3S,10R,13R)-10,13-dimethyl-17-[(2R)-4-propan-2-ylsulfinylbutan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44266366
22-Thiacholesterol
CID 192239
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-3-isopropylsulfanyl-1-methyl-propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 456621
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-3-isopropylsulfinyl-1-methyl-propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 456623
[(3R)-3-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-isopropyl-methyl-sulfonium hydroiodide
CID 456624
ethyl-[(3R)-3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-isopropyl-sulfonium
CID 456628
(2R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-1-ol
CID 10907407

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol?
The IUPAC name of 5-[(1S)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol (CID 139672072) is 5-[(1S)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol.
What is the SMILES notation for 5-[(1S)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol?
The canonical SMILES for 5-[(1S)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol is CC(C)(O)CCCS[C@H](CO)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 5-[(1S)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol?
The InChIKey is HDAUTRBADXFQMR-ZINLWQIRSA-N. The full InChI is InChI=1S/C33H58O3SSi/c1-30(2,3)38(8,9)36-24-15-18-32(6)23(21-24)11-12-25-26-13-14-28(33(26,7)19-16-27(25)32)29(22-34)37-20-10-17-31(4,5)35/h11-12,24,26-29,34-35H,10,13-22H2,1-9H3/t24-,26-,27-,28+,29+,32-,33-/m0/s1.
What are the key properties of 5-[(1S)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol?
5-[(1S)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol has a molecular weight of 562.98 g/mol, XLogP of 8.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[(3S,9S,10R,13S,14R,17S)-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-hydroxyethyl]sulfanyl-2-methylpentan-2-ol is sourced from PubChem (CID 139672072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).