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

C28H48O4Si — CID 67350389

IUPACmethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O4Si/c1-18(8-11-25(30)31-4)21-9-10-22-26-23(13-15-28(21,22)3)27(2)14-12-20(32-33(5,6)7)16-19(27)17-24(26)29/h18-23,26H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23+,26+,27+,28-/m1/s1
InChIKeyFYICTKZKCGJHMG-HDMGBMMLSA-N
MW476.77 g/mol
LogP6.63
Rot. Bonds6

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

methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 67350389) has the molecular formula C28H48O4Si and a molecular weight of 476.77 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID67350389
Molecular FormulaC28H48O4Si
Molecular Weight476.77 g/mol
Exact Mass476.33
IUPAC Namemethyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H48O4Si/c1-18(8-11-25(30)31-4)21-9-10-22-26-23(13-15-28(21,22)3)27(2)14-12-20(32-33(5,6)7)16-19(27)17-24(26)29/h18-23,26H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23+,26+,27+,28-/m1/s1
InChIKeyFYICTKZKCGJHMG-HDMGBMMLSA-N
XLogP6.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-trimethylsilyloxy-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 methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 67350389) is methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-trimethylsilyloxy-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 methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is FYICTKZKCGJHMG-HDMGBMMLSA-N. The full InChI is InChI=1S/C28H48O4Si/c1-18(8-11-25(30)31-4)21-9-10-22-26-23(13-15-28(21,22)3)27(2)14-12-20(32-33(5,6)7)16-19(27)17-24(26)29/h18-23,26H,8-17H2,1-7H3/t18-,19+,20-,21-,22+,23+,26+,27+,28-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-trimethylsilyloxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-trimethylsilyloxy-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 476.77 g/mol, XLogP of 6.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-oxo-3-trimethylsilyloxy-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 67350389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).