O-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate

C29H50O3S2Si — CID 176584167

IUPACO-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate
SMILESCSC(=S)O[C@H]1C[C@]2(C)C3CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3CC[C@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H50O3S2Si/c1-18(30)21-12-13-22-20-11-10-19-16-24(32-35(8,9)27(2,3)4)25(31-26(33)34-7)17-29(19,6)23(20)14-15-28(21,22)5/h19-25H,10-17H2,1-9H3/t19-,20-,21+,22-,23?,24-,25-,28+,29-/m0/s1
InChIKeyQAZPNKZGPIYFAL-OSDBSSCGSA-N
MW538.94 g/mol
LogP8.27
Rot. Bonds4

About O-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate

O-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate (PubChem CID 176584167) has the molecular formula C29H50O3S2Si and a molecular weight of 538.94 g/mol. Its IUPAC name is O-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate
PubChem CID176584167
Molecular FormulaC29H50O3S2Si
Molecular Weight538.94 g/mol
Exact Mass538.30
IUPAC NameO-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate
SMILESCSC(=S)O[C@H]1C[C@]2(C)C3CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3CC[C@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H50O3S2Si/c1-18(30)21-12-13-22-20-11-10-19-16-24(32-35(8,9)27(2,3)4)25(31-26(33)34-7)17-29(19,6)23(20)14-15-28(21,22)5/h19-25H,10-17H2,1-9H3/t19-,20-,21+,22-,23?,24-,25-,28+,29-/m0/s1
InChIKeyQAZPNKZGPIYFAL-OSDBSSCGSA-N
XLogP8.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.94
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate with MolForge

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Related Compounds

1-[(2S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-2-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67837543
[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 3038085
1-[(3R,5R,8R,9R,10R,13S,14S,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]ethanone
CID 40768279
1-[(3R,5S,8S,9R,10R,13R,14S,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]ethanone
CID 163335521
1-[(8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethanone
CID 57244058
1-[(3S,5S,8S,9R,10S,13S,14R,17R)-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]ethanone
CID 7002334
1-[(5R,10R,13S,14S)-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]ethanone
CID 16757968
1-[(3R,5R,8S,9R,10R,13R,14R,17R)-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]ethanone
CID 100932874
1-(2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 145065115
ethane;1-[(8R,10S,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]ethanone
CID 145168866
ethane;1-[(13S,17S)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 145168950
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(methylsulfanylmethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 157367046

Frequently Asked Questions

What is the IUPAC name of O-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate (CID 176584167) is O-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate is CSC(=S)O[C@H]1C[C@]2(C)C3CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3CC[C@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of O-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate?
The InChIKey is QAZPNKZGPIYFAL-OSDBSSCGSA-N. The full InChI is InChI=1S/C29H50O3S2Si/c1-18(30)21-12-13-22-20-11-10-19-16-24(32-35(8,9)27(2,3)4)25(31-26(33)34-7)17-29(19,6)23(20)14-15-28(21,22)5/h19-25H,10-17H2,1-9H3/t19-,20-,21+,22-,23?,24-,25-,28+,29-/m0/s1.
What are the key properties of O-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate?
O-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate has a molecular weight of 538.94 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2S,3S,5S,8R,10S,13S,14S,17S)-17-acetyl-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 176584167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).