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

C39H70O3SSi2 — CID 12019514

IUPAC(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-[(1S)-1-(4-methyl-4-triethylsilyloxypentyl)sulfanylethyl]-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[Si](CC)(CC)OC(C)(C)CCCS[C@@H](C)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/C39H70O3SSi2/c1-14-45(15-2,16-3)42-37(8,9)23-17-25-43-28(4)32-20-21-33-31-19-18-29-26-30(40)27-35(41-44(12,13)36(5,6)7)39(29,11)34(31)22-24-38(32,33)10/h18-20,28,30,33-35,40H,14-17,21-27H2,1-13H3/t28-,30+,33-,34-,35-,38+,39-/m0/s1
InChIKeyVOKCJHSPJNOYOM-LISUFHSUSA-N
MW675.22 g/mol
LogP11.47
Rot. Bonds13

About (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-[(1S)-1-(4-methyl-4-triethylsilyloxypentyl)sulfanylethyl]-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-10,13-dimethyl-17-[(1S)-1-(4-methyl-4-triethylsilyloxypentyl)sulfanylethyl]-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 12019514) has the molecular formula C39H70O3SSi2 and a molecular weight of 675.22 g/mol. Its IUPAC name is (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-[(1S)-1-(4-methyl-4-triethylsilyloxypentyl)sulfanylethyl]-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-10,13-dimethyl-17-[(1S)-1-(4-methyl-4-triethylsilyloxypentyl)sulfanylethyl]-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID12019514
Molecular FormulaC39H70O3SSi2
Molecular Weight675.22 g/mol
Exact Mass674.46
IUPAC Name(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-[(1S)-1-(4-methyl-4-triethylsilyloxypentyl)sulfanylethyl]-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[Si](CC)(CC)OC(C)(C)CCCS[C@@H](C)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/C39H70O3SSi2/c1-14-45(15-2,16-3)42-37(8,9)23-17-25-43-28(4)32-20-21-33-31-19-18-29-26-30(40)27-35(41-44(12,13)36(5,6)7)39(29,11)34(31)22-24-38(32,33)10/h18-20,28,30,33-35,40H,14-17,21-27H2,1-13H3/t28-,30+,33-,34-,35-,38+,39-/m0/s1
InChIKeyVOKCJHSPJNOYOM-LISUFHSUSA-N
XLogP11.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.22
LogP ≤ 511.47
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'}, {'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-10,13-dimethyl-17-[(1S)-1-(4-methyl-4-triethylsilyloxypentyl)sulfanylethyl]-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-10,13-dimethyl-17-[(1S)-1-(4-methyl-4-triethylsilyloxypentyl)sulfanylethyl]-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 12019514) is (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-[(1S)-1-(4-methyl-4-triethylsilyloxypentyl)sulfanylethyl]-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-10,13-dimethyl-17-[(1S)-1-(4-methyl-4-triethylsilyloxypentyl)sulfanylethyl]-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-10,13-dimethyl-17-[(1S)-1-(4-methyl-4-triethylsilyloxypentyl)sulfanylethyl]-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[Si](CC)(CC)OC(C)(C)CCCS[C@@H](C)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-10,13-dimethyl-17-[(1S)-1-(4-methyl-4-triethylsilyloxypentyl)sulfanylethyl]-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is VOKCJHSPJNOYOM-LISUFHSUSA-N. The full InChI is InChI=1S/C39H70O3SSi2/c1-14-45(15-2,16-3)42-37(8,9)23-17-25-43-28(4)32-20-21-33-31-19-18-29-26-30(40)27-35(41-44(12,13)36(5,6)7)39(29,11)34(31)22-24-38(32,33)10/h18-20,28,30,33-35,40H,14-17,21-27H2,1-13H3/t28-,30+,33-,34-,35-,38+,39-/m0/s1.
What are the key properties of (1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-17-[(1S)-1-(4-methyl-4-triethylsilyloxypentyl)sulfanylethyl]-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-10,13-dimethyl-17-[(1S)-1-(4-methyl-4-triethylsilyloxypentyl)sulfanylethyl]-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 675.22 g/mol, XLogP of 11.47, 13 rotatable bonds, 1 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-10,13-dimethyl-17-[(1S)-1-(4-methyl-4-triethylsilyloxypentyl)sulfanylethyl]-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 12019514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).