(1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol

C31H56O2S2Si — CID 102080917

IUPAC(1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@@](C)(O)C5SCCCS5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C31H56O2S2Si/c1-28(2,3)36(7,8)33-22-14-16-29(4)21(20-22)10-11-23-24-12-13-26(30(24,5)17-15-25(23)29)31(6,32)27-34-18-9-19-35-27/h21-27,32H,9-20H2,1-8H3/t21?,22-,23-,24-,25-,26-,29-,30-,31+/m0/s1
InChIKeyINONJFGDAMQDHR-YEZALLCPSA-N
MW553.01 g/mol
LogP8.98
Rot. Bonds4

About (1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol

(1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol (PubChem CID 102080917) has the molecular formula C31H56O2S2Si and a molecular weight of 553.01 g/mol. Its IUPAC name is (1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol.

Molecular Properties

Compound Name(1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol
PubChem CID102080917
Molecular FormulaC31H56O2S2Si
Molecular Weight553.01 g/mol
Exact Mass552.35
IUPAC Name(1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@@](C)(O)C5SCCCS5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C31H56O2S2Si/c1-28(2,3)36(7,8)33-22-14-16-29(4)21(20-22)10-11-23-24-12-13-26(30(24,5)17-15-25(23)29)31(6,32)27-34-18-9-19-35-27/h21-27,32H,9-20H2,1-8H3/t21?,22-,23-,24-,25-,26-,29-,30-,31+/m0/s1
InChIKeyINONJFGDAMQDHR-YEZALLCPSA-N
XLogP8.98
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.01
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol with MolForge

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Related Compounds

2-[[(5S,8R,9S,10S,13S,14S,17S)-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-17-yl]oxy]ethanol
CID 174093527
3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 524932
tert-butyl-[[(3S,10S,13R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 135018535
[(3S,5S,9S,10S,13S,14S)-17-bromo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 138453850
1-[(3R,5S,8R,9S,10S,13R,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethenyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 90374077
4-[[(5R,8R,9S,10S,13S,14S,17S)-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-17-yl]oxy]-4-oxobutanoic acid
CID 174093594
(3S,5S,8R,9S,10S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-16-methylidene-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 53305182
1-O-[(5R,8R,9S,10S,13S,14S,17S)-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-17-yl] 4-O-propan-2-yl butanedioate
CID 174093596
(4-iodocyclohexyl) (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-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-17-yl]pentanoate
CID 10101222
(3S,5R,8R,9S,10S,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-iodo-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 10530296
tert-butyl-[[(3R,5S,8R,9S,10S,13S,14S,17Z)-17-butylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 68519060
[(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 14454634

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol?
The IUPAC name of (1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol (CID 102080917) is (1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol.
What is the SMILES notation for (1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol?
The canonical SMILES for (1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@@](C)(O)C5SCCCS5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol?
The InChIKey is INONJFGDAMQDHR-YEZALLCPSA-N. The full InChI is InChI=1S/C31H56O2S2Si/c1-28(2,3)36(7,8)33-22-14-16-29(4)21(20-22)10-11-23-24-12-13-26(30(24,5)17-15-25(23)29)31(6,32)27-34-18-9-19-35-27/h21-27,32H,9-20H2,1-8H3/t21?,22-,23-,24-,25-,26-,29-,30-,31+/m0/s1.
What are the key properties of (1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol?
(1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol has a molecular weight of 553.01 g/mol, XLogP of 8.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3S,8R,9S,10S,13S,14S,17S)-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-17-yl]-1-(1,3-dithian-2-yl)ethanol is sourced from PubChem (CID 102080917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).