methylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C42H60O4SSi — CID 141497872

IUPACmethylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCSCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C42H60O4SSi/c1-29(18-21-38(44)45-28-47-7)34-19-20-35-39-36(23-25-42(34,35)6)41(5)24-22-31(26-30(41)27-37(39)43)46-48(40(2,3)4,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-17,29-31,34-36,39H,18-28H2,1-7H3/t29-,30+,31-,34-,35+,36+,39+,41+,42-/m1/s1
InChIKeySEIVEQHEJZYJJJ-VWUSVISTSA-N
MW689.09 g/mol
LogP9.05
Rot. Bonds10

About methylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 141497872) has the molecular formula C42H60O4SSi and a molecular weight of 689.09 g/mol. Its IUPAC name is methylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID141497872
Molecular FormulaC42H60O4SSi
Molecular Weight689.09 g/mol
Exact Mass688.40
IUPAC Namemethylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCSCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C42H60O4SSi/c1-29(18-21-38(44)45-28-47-7)34-19-20-35-39-36(23-25-42(34,35)6)41(5)24-22-31(26-30(41)27-37(39)43)46-48(40(2,3)4,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-17,29-31,34-36,39H,18-28H2,1-7H3/t29-,30+,31-,34-,35+,36+,39+,41+,42-/m1/s1
InChIKeySEIVEQHEJZYJJJ-VWUSVISTSA-N
XLogP9.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.09
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 141497872) is methylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CSCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is SEIVEQHEJZYJJJ-VWUSVISTSA-N. The full InChI is InChI=1S/C42H60O4SSi/c1-29(18-21-38(44)45-28-47-7)34-19-20-35-39-36(23-25-42(34,35)6)41(5)24-22-31(26-30(41)27-37(39)43)46-48(40(2,3)4,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-17,29-31,34-36,39H,18-28H2,1-7H3/t29-,30+,31-,34-,35+,36+,39+,41+,42-/m1/s1.
What are the key properties of methylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 689.09 g/mol, XLogP of 9.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 141497872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).