(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol

C32H54O3SSi — CID 12019513

IUPAC(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](SCCC(C)(C)O)C1=CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H54O3SSi/c1-21(36-18-17-30(5,6)34)25-13-14-26-24-12-11-22-19-23(33)20-28(35-37(9,10)29(2,3)4)32(22,8)27(24)15-16-31(25,26)7/h11-13,21,23,26-28,33-34H,14-20H2,1-10H3/t21-,23+,26-,27-,28-,31+,32-/m0/s1
InChIKeyLBYFJSHSDZKCNS-LGJXUXLISA-N
MW546.93 g/mol
LogP8.05
Rot. Bonds7

About (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol

(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 12019513) has the molecular formula C32H54O3SSi and a molecular weight of 546.93 g/mol. Its IUPAC name is (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID12019513
Molecular FormulaC32H54O3SSi
Molecular Weight546.93 g/mol
Exact Mass546.36
IUPAC Name(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](SCCC(C)(C)O)C1=CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H54O3SSi/c1-21(36-18-17-30(5,6)34)25-13-14-26-24-12-11-22-19-23(33)20-28(35-37(9,10)29(2,3)4)32(22,8)27(24)15-16-31(25,26)7/h11-13,21,23,26-28,33-34H,14-20H2,1-10H3/t21-,23+,26-,27-,28-,31+,32-/m0/s1
InChIKeyLBYFJSHSDZKCNS-LGJXUXLISA-N
XLogP8.05
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.93
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 12019513) is (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](SCCC(C)(C)O)C1=CC[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is LBYFJSHSDZKCNS-LGJXUXLISA-N. The full InChI is InChI=1S/C32H54O3SSi/c1-21(36-18-17-30(5,6)34)25-13-14-26-24-12-11-22-19-23(33)20-28(35-37(9,10)29(2,3)4)32(22,8)27(24)15-16-31(25,26)7/h11-13,21,23,26-28,33-34H,14-20H2,1-10H3/t21-,23+,26-,27-,28-,31+,32-/m0/s1.
What are the key properties of (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 546.93 g/mol, XLogP of 8.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[(1S)-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 12019513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).