(1S,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one

C41H74O4SSi2 — CID 54558273

IUPAC(1S,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one
SMILESCC[C@H]1C(=O)C[C@H]2C3=CC=C4C[C@](O[Si](C)(C)C(C)(C)C)(SCCCC(O)(CC)CC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H74O4SSi2/c1-16-31-34(42)26-33-30-21-20-29-27-41(45-48(14,15)37(7,8)9,46-25-19-23-40(43,17-2)18-3)28-35(44-47(12,13)36(4,5)6)39(29,11)32(30)22-24-38(31,33)10/h20-21,31-33,35,43H,16-19,22-28H2,1-15H3/t31-,32-,33-,35-,38+,39-,41-/m0/s1
InChIKeyZOSJEYRENBNHJP-ABFGJGQHSA-N
MW719.28 g/mol
LogP11.86
Rot. Bonds12

About (1S,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one

(1S,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one (PubChem CID 54558273) has the molecular formula C41H74O4SSi2 and a molecular weight of 719.28 g/mol. Its IUPAC name is (1S,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(1S,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one
PubChem CID54558273
Molecular FormulaC41H74O4SSi2
Molecular Weight719.28 g/mol
Exact Mass718.48
IUPAC Name(1S,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one
SMILESCC[C@H]1C(=O)C[C@H]2C3=CC=C4C[C@](O[Si](C)(C)C(C)(C)C)(SCCCC(O)(CC)CC)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H74O4SSi2/c1-16-31-34(42)26-33-30-21-20-29-27-41(45-48(14,15)37(7,8)9,46-25-19-23-40(43,17-2)18-3)28-35(44-47(12,13)36(4,5)6)39(29,11)32(30)22-24-38(31,33)10/h20-21,31-33,35,43H,16-19,22-28H2,1-15H3/t31-,32-,33-,35-,38+,39-,41-/m0/s1
InChIKeyZOSJEYRENBNHJP-ABFGJGQHSA-N
XLogP11.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.28
LogP ≤ 511.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one?
The IUPAC name of (1S,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one (CID 54558273) is (1S,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (1S,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one?
The canonical SMILES for (1S,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one is CC[C@H]1C(=O)C[C@H]2C3=CC=C4C[C@](O[Si](C)(C)C(C)(C)C)(SCCCC(O)(CC)CC)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,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one?
The InChIKey is ZOSJEYRENBNHJP-ABFGJGQHSA-N. The full InChI is InChI=1S/C41H74O4SSi2/c1-16-31-34(42)26-33-30-21-20-29-27-41(45-48(14,15)37(7,8)9,46-25-19-23-40(43,17-2)18-3)28-35(44-47(12,13)36(4,5)6)39(29,11)32(30)22-24-38(31,33)10/h20-21,31-33,35,43H,16-19,22-28H2,1-15H3/t31-,32-,33-,35-,38+,39-,41-/m0/s1.
What are the key properties of (1S,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one?
(1S,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one has a molecular weight of 719.28 g/mol, XLogP of 11.86, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-3-(4-ethyl-4-hydroxyhexyl)sulfanyl-10,13-dimethyl-2,4,9,11,12,14,15,17-octahydro-1H-cyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 54558273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).